Molecule card · MolClass #92178

AZM161

AZM161: 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: 92178
InChIKey: VJXYIASUBZUHMU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc4c(c1)c(CC(=O)O)c(C)n4(c3ccnc2cc(ccc23)Cl)
Standard InChI: InChI=1S/C21H17ClN2O3/c1-12-16(11-21(25)26)17-10-14(27-2)4-6-19(17)24(12)20-7-8-23-18-9-13(22)3-5-15(18)20/h3-10H,11H2,1-2H3,(H,25,26)
Stored Murcko scaffold: n1ccc(c2ccccc12)-n3ccc4ccccc43

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.825 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.303; 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 · AZM161