Molecule card · MolClass #92216

AZM204

AZM204: 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: 92216
InChIKey: DCWLWVQKMUBEHU-UHFFFAOYSA-N
Canonical SMILES: NC1CCN(CC1)c5nccc(C(=O)NCC34(CC2CC(CC(C2)C3)C4))c5Cl
Standard InChI: InChI=1S/C22H31ClN4O/c23-19-18(1-4-25-20(19)27-5-2-17(24)3-6-27)21(28)26-13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1,4,14-17H,2-3,5-13,24H2,(H,26,28)
Stored Murcko scaffold: n1ccc([CH]NCC23CC4CC(CC(C4)C2)C3)cc1N5CCCCC5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.962 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.305; 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 · AZM204