Molecule card · MolClass #92595

AZM605

AZM605: 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: 92595
InChIKey: AIMYRLXVAOYQLA-UHFFFAOYSA-N
Canonical SMILES: [H]n3c4ccccc4(nc3(C(CCSC)NC(=O)c1oc2ccc(cc2(c1(C)))OCC))
Standard InChI: InChI=1S/C23H25N3O3S/c1-4-28-15-9-10-20-16(13-15)14(2)21(29-20)23(27)26-19(11-12-30-3)22-24-17-7-5-6-8-18(17)25-22/h5-10,13,19H,4,11-12H2,1-3H3,(H,24,25)(H,26,27)
Stored Murcko scaffold: n1c2ccccc2[nH]c1CN[CH]c3oc4ccccc4c3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.514; 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 · AZM605