Molecule card · MolClass #92924

AZM945

AZM945: 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: 92924
InChIKey: PVOKBUZWKYUCKF-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)NS(=O)(=O)c1cncc(c1)c3ccc4nc(NC(=O)NCC(=O)N2CCCC2)nn4(c3)
Standard InChI: InChI=1S/C22H28N8O4S/c1-22(2,3)28-35(33,34)17-10-16(11-23-12-17)15-6-7-18-25-20(27-30(18)14-15)26-21(32)24-13-19(31)29-8-4-5-9-29/h6-7,10-12,14,28H,4-5,8-9,13H2,1-3H3,(H2,24,26,27,32)
Stored Murcko scaffold: n1cccc(c1)-c2ccc3nc(nn3c2)N[CH]NC[CH]N4CCCC4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.757; 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 · AZM945