Molecule card · MolClass #93042

AZM1064

AZM1064: 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: 93042
InChIKey: DWDDBDJWOXJEMQ-IBGZPJMESA-N
Canonical SMILES: [H]C1(CCCN1S(=O)(=O)c3cccc2cccnc23)(C(=O)Nc4ccc(C)cc4(C))
Standard InChI: InChI=1S/C22H23N3O3S/c1-15-10-11-18(16(2)14-15)24-22(26)19-8-5-13-25(19)29(27,28)20-9-3-6-17-7-4-12-23-21(17)20/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,24,26)/t19-/m0/s1
Stored Murcko scaffold: n1cccc2cccc(SN3CCCC3[CH]Nc4ccccc4)c12

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.

AZM1061#93039

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.223; 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 · AZM1064