Molecule card · MolClass #92214

AZM202

AZM202: 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: 92214
InChIKey: VGXCGVFXXLXIIY-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC23(CC1CC(CC(C1)C2)C3))c4cc(ccc4Cl)CN5CCNCC5
Standard InChI: InChI=1S/C23H32ClN3O/c24-21-2-1-16(14-27-5-3-25-4-6-27)10-20(21)22(28)26-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h1-2,10,17-19,25H,3-9,11-15H2,(H,26,28)
Stored Murcko scaffold: c1cc([CH]NCC23CC4CC(CC(C4)C2)C3)cc(c1)CN5CCNCC5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.973 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.888; 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 · AZM202