Molecule card · MolClass #93012

AZM1033

AZM1033: 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: 93012
InChIKey: ZOPZOQTZDFMBGG-HSZRJFAPSA-N
Canonical SMILES: [H]C3(CCN(Cc1ccc(cc1)c2ccccc2)C3)NS(=O)(=O)c4cc(F)ccc4(C)
Standard InChI: InChI=1S/C24H25FN2O2S/c1-18-7-12-22(25)15-24(18)30(28,29)26-23-13-14-27(17-23)16-19-8-10-21(11-9-19)20-5-3-2-4-6-20/h2-12,15,23,26H,13-14,16-17H2,1H3/t23-/m1/s1
Stored Murcko scaffold: S(NC1CN(Cc2ccc(cc2)-c3ccccc3)CC1)c4ccccc4

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: 4; 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: 57.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.946; 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 · AZM1033