Molecule card · MolClass #93073

AZM1095

AZM1095: 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: 93073
InChIKey: GQWZYHWBIWTFGP-UHFFFAOYSA-N
Canonical SMILES: [H]n3c(Nc1ccc(cc1)C(C)(C)O)nc2ccc(C#N)cc23
Standard InChI: InChI=1S/C17H16N4O/c1-17(2,22)12-4-6-13(7-5-12)19-16-20-14-8-3-11(10-18)9-15(14)21-16/h3-9,22H,1-2H3,(H2,19,20,21)
Stored Murcko scaffold: n1c2ccccc2[nH]c1Nc3ccccc3

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.

1595917#17310

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 84.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.569; 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 · AZM1095