Molecule card · MolClass #92387

AZM385

AZM385: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92387
InChIKey: FARZBDPBWHIGIU-UHFFFAOYSA-N
Canonical SMILES: COCCNCc1ccc(cc1)c2cc(C(N)=O)c(NC(N)=O)s2
Standard InChI: InChI=1S/C16H20N4O3S/c1-23-7-6-19-9-10-2-4-11(5-3-10)13-8-12(14(17)21)15(24-13)20-16(18)22/h2-5,8,19H,6-7,9H2,1H3,(H2,17,21)(H3,18,20,22)
Stored Murcko scaffold: s1cccc1-c2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

methyl 5-(4-chlorophenyl)thiophene-2-carboxylate#2090
1920178#13457
1921733#13576
14720540#33630
4244325#39156
24836750#43348
24829370#47900
14745915#48519
T1452#79189
GK 03027#80961
AZM37#92101
AZM100#92130
AZM135#92156
AZM139#92160
AZM140#92161
AZM159#92177
CC(C)(C)c1ccc(cc1)c1sc(C(N)=O)c(N)c1#154502
COc1ccc(cc1)c1sc(cc1)C=C(C#N)C#N#154873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.052; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM385