Molecule card · MolClass #92237

AZM227

AZM227: 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: 92237
InChIKey: PVEBIFFVXUQSFZ-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC23(CC1CC(CC(C1)C2)C3))c4cc(ncc4Cl)N5CCNCC5
Standard InChI: InChI=1S/C21H29ClN4O/c22-18-12-24-19(26-3-1-23-2-4-26)8-17(18)20(27)25-13-21-9-14-5-15(10-21)7-16(6-14)11-21/h8,12,14-16,23H,1-7,9-11,13H2,(H,25,27)
Stored Murcko scaffold: n1ccc([CH]NCC23CC4CC(CC(C4)C2)C3)cc1N5CCNCC5

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.

AZM228#92238

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: 57.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.935 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.942; 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 · AZM227