Molecule card · MolClass #92220

AZM208

AZM208: 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: 92220
InChIKey: YVDKBJBYBPODBK-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC23(CC1CC(CC(C1)C2)C3))c4cc(ccc4Cl)CN5CC6CNCC(C5)O6
Standard InChI: InChI=1S/C25H34ClN3O2/c26-23-2-1-16(12-29-13-20-10-27-11-21(14-29)31-20)6-22(23)24(30)28-15-25-7-17-3-18(8-25)5-19(4-17)9-25/h1-2,6,17-21,27H,3-5,7-15H2,(H,28,30)
Stored Murcko scaffold: O1C2CNCC1CN(Cc3cccc([CH]NCC45CC6CC(CC(C6)C4)C5)c3)C2

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.01 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.562; 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 · AZM208