Molecule card · MolClass #92946

AZM967

AZM967: 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: 92946
InChIKey: NTOKZWCGGSZEAX-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)NC(=O)c3cccc(c3)c4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C27H21Cl2NO5S/c1-2-34-21-7-9-22(10-8-21)35-23-11-13-24(14-12-23)36(32,33)30-27(31)20-5-3-4-18(16-20)19-6-15-25(28)26(29)17-19/h3-17H,2H2,1H3,(H,30,31)
Stored Murcko scaffold: O(c1ccccc1)c2ccc(SN[CH]c3cccc(c3)-c4ccccc4)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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.477; 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 · AZM967