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Compound	ATC code	Description	Score	Rank
[1] Untitled Original SMILES: CC1=C(C=CC(=C1)NC2=NC=NC3=CN=C(N=C32)N4CCC(CC4)NC(=O)C=C)OC5=CC6=C(C=C5)N(C=N6)C Prepared SMILES: C=CC(=O)NC1CCN(CC1)c1ncc2c(n1)c(ncn2)Nc1ccc(c(c1)C)Oc1ccc2c(c1)ncn2C	L01	Antineoplastic agents	0.0907659	1
	J01	Antibacterials for systemic use	0.0736653	2
	N05	Psycholeptics	0.0605743	3
	S01	Ophthalmologicals	0.0546891	4
	L01X	Other antineoplastic agents	0.0520366	5
	N06	Psychoanaleptics	0.0413287	6
	N05A	Antipsychotics	0.0412795	7
	J05	Antivirals for systemic use	0.0390504	8
	J05A	Direct acting antivirals	0.0390504	9
	L01XE	Protein kinase inhibitors	0.0341273	10
	C01	Cardiac therapy	0.0334159	11
	N06A	Antidepressants	0.0334075	12
	R06	Antihistamines for systemic use	0.0323533	13
	R06A	Antihistamines for systemic use	0.0323533	14
	N02	Analgesics	0.030432	15
	J01D	Other beta-lactam antibacterials	0.0267074	16
	M01	Antiinflammatory and antirheumatic products	0.0256758	17
	M01A	Antiinflammatory and antirheumatic products, non-steroids	0.025207	18
	G01	Gynecological antiinfectives and antiseptics	0.0239985	19
	G01A	Antiinfectives and antiseptics, excl. combinations with corticosteroids	0.0239985	20
	N04	Anti-parkinson drugs	0.0233119	21
	R03	Drugs for obstructive airway diseases	0.0222824	22
	L01B	Antimetabolites	0.0208417	23
	A10	Drugs used in diabetes	0.0201597	24
	J05AF	Nucleoside and nucleotide reverse transcriptase inhibitors	0.0199291	25
	A10B	Blood glucose lowering drugs, excl. insulins	0.0196108	26
	C02	Antihypertensives	0.0192939	27
	P01	Antiprotozoals	0.0192932	28
	V03	All other therapeutic products	0.0186385	29
	V03A	All other therapeutic products	0.0186385	30
	D06	Antibiotics and chemotherapeutics for dermatological use	0.0184397	31
	G04	Urologicals	0.0181544	32
	S01A	Antiinfectives	0.018141	33
	N04B	Dopaminergic agents	0.0176808	34
	C03	Diuretics	0.0174733	35
	N07	Other nervous system drugs	0.0168871	36
	R06AX	Other antihistamines for systemic use	0.0167433	37
	N06AX	Other antidepressants	0.0166102	38
	B01	Antithrombotic agents	0.0163538	39
	B01A	Antithrombotic agents	0.0163538	40
	J05AR	Antivirals for treatment of hiv infections, combinations	0.0161198	41
	L01XX	Other antineoplastic agents	0.0157901	42
	C09	Agents acting on the renin-angiotensin system	0.0157121	43
	M04	Antigout preparations	0.0154515	44
	M04A	Antigout preparations	0.0154515	45
	G03	Sex hormones and modulators of the genital system	0.0154432	46
	A03	Drugs for functional gastrointestinal disorders	0.0150346	47
	C10	Lipid modifying agents	0.0147273	48
	C07	Beta blocking agents	0.0142601	49
	N05C	Hypnotics and sedatives	0.0137202	50

Job Information

Job ID	Submitted date	Prediction type	Method	Network	Molecular fingerprint	Other parameter(s)	Score matrix
20197	2026-01-19 13:56:19	Anatomical therapeutic chemical (ATC) codes	SD-ATC Model	Drug-ATC association network (version 2020)	Klekota-Roth (KR) Download	k = 2, Top 50	Download

Results

[1] Untitled

Job Information