Molecule card · MolClass #92121

AZM85

AZM85: 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: 92121
InChIKey: MXBKCOLSUUYOHT-UHFFFAOYSA-N
Canonical SMILES: [H]n3nc1ccccc1c3(c2ccccc2)
Standard InChI: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-9H,(H,14,15)
Stored Murcko scaffold: n1[nH]c(-c2ccccc2)c3ccccc13

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.

4241454#30385
4241454#39318

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 194.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.413; 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 · AZM85