Molecule card · MolClass #92937

AZM958

AZM958: 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: 92937
InChIKey: ORQZQBUNAMJFCY-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)CCCC12(CCC(CC1)(CC2)c4nnc(c3ccccc3C(F)(F)F)n4(C))
Standard InChI: InChI=1S/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3
Stored Murcko scaffold: n1nc([nH]c1-c2ccccc2)C34CCC(CC3)CC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.61; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM958