Molecule card · MolClass #92639

AZM651

AZM651: 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: 92639
InChIKey: JIBOFGBUFWLYPZ-UHFFFAOYSA-N
Canonical SMILES: CCn1c(nnc1SCC(=O)Nc2cccc(C)c2)c3ccccc3
Standard InChI: InChI=1S/C19H20N4OS/c1-3-23-18(15-9-5-4-6-10-15)21-22-19(23)25-13-17(24)20-16-11-7-8-14(2)12-16/h4-12H,3,13H2,1-2H3,(H,20,24)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2ccccc2)-c3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.391; 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 · AZM651