Molecule card · MolClass #92437

AZM437

AZM437: 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: 92437
InChIKey: HZJYOKODVJEGCS-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)nc(n1)SCC(=O)Nc2cc(C)on2
Standard InChI: InChI=1S/C12H14N4O2S/c1-7-4-8(2)14-12(13-7)19-6-11(17)15-10-5-9(3)18-16-10/h4-5H,6H2,1-3H3,(H,15,16,17)
Stored Murcko scaffold: n1occc1N[CH]CSc2ncccn2

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.946; 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 · AZM437