Molecule card · MolClass #92181

AZM164

AZM164: 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: 92181
InChIKey: OCAIUSXYDOHYOK-UHFFFAOYSA-N
Canonical SMILES: N#CN=C(N)c2c(N)nc(Nc1ccccc1)s2
Standard InChI: InChI=1S/C11H10N6S/c12-6-15-9(13)8-10(14)17-11(18-8)16-7-4-2-1-3-5-7/h1-5H,14H2,(H2,13,15)(H,16,17)
Stored Murcko scaffold: n1ccsc1Nc2ccccc2

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.

14740022#30053
4259674#42263
BTB 04902#56673
SPB 05912#81402
SPB 05914#81403

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.189; 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 · AZM164