Molecule card · MolClass #92184

AZM169

AZM169: 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: 92184
InChIKey: XVUSYXIMPHYNBT-UHFFFAOYSA-N
Canonical SMILES: [H]n1c3ncccc3(nc1SCc2ccccc2)
Standard InChI: InChI=1S/C13H11N3S/c1-2-5-10(6-3-1)9-17-13-15-11-7-4-8-14-12(11)16-13/h1-8H,9H2,(H,14,15,16)
Stored Murcko scaffold: n1cccc2nc(SCc3ccccc3)[nH]c12

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.99; 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 · AZM169