Molecule card · MolClass #92542

AZM546

AZM546: 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: 92542
InChIKey: ROQGCKBWSKAVEH-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c1cccnc1N2CCC(CC2)CN3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C23H27Cl2N3O3/c24-20-4-3-18(14-21(20)25)31-17-7-10-27(11-8-17)15-16-5-12-28(13-6-16)22-19(23(29)30)2-1-9-26-22/h1-4,9,14,16-17H,5-8,10-13,15H2,(H,29,30)
Stored Murcko scaffold: n1ccccc1N2CCC(CN3CCC(Oc4ccccc4)CC3)CC2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.547; 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 · AZM546