Molecule card · MolClass #92934

AZM955

AZM955: 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: 92934
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Canonical SMILES: N#CC=3C(=O)N=C4c2cccc1c(ccc(c12)C=34)N5CCSCC5
Standard InChI: InChI=1S/C19H13N3OS/c20-10-14-17-12-4-5-15(22-6-8-24-9-7-22)11-2-1-3-13(16(11)12)18(17)21-19(14)23/h1-5H,6-9H2
Stored Murcko scaffold: N=1[CH]C=C2C1c3cccc4c(ccc2c34)N5CCSCC5

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.751; 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 · AZM955