Molecule card · MolClass #92160

AZM139

AZM139: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92160
InChIKey: MKFBFGXYGIKOGL-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCOc1ccc(cc1)c2cc(C(N)=O)c(NC(N)=O)s2
Standard InChI: InChI=1S/C17H22N4O3S/c1-21(2)8-3-9-24-12-6-4-11(5-7-12)14-10-13(15(18)22)16(25-14)20-17(19)23/h4-7,10H,3,8-9H2,1-2H3,(H2,18,22)(H3,19,20,23)
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
AZM140#92161
AZM159#92177
AZM385#92387
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.752; 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 · AZM139