Molecule card · MolClass #92724

AZM742

AZM742: 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: 92724
InChIKey: JNRWMDWBIFENSQ-IBGZPJMESA-N
Canonical SMILES: [H]C(O)(CNCCCSCCNCCc1cccc(c1)Cl)c2ccc(O)c3NC(=O)Sc23
Standard InChI: InChI=1S/C22H28ClN3O3S2/c23-16-4-1-3-15(13-16)7-9-24-10-12-30-11-2-8-25-14-19(28)17-5-6-18(27)20-21(17)31-22(29)26-20/h1,3-6,13,19,24-25,27-28H,2,7-12,14H2,(H,26,29)/t19-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCCSCCNCCc3ccccc3

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.

AZM738#92720
AZM743#92725

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.062 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.585; 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 · AZM742