Molecule card · MolClass #92147

AZM126

AZM126: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92147
InChIKey: FLLGZHLDRRHIKJ-UHFFFAOYSA-N
Canonical SMILES: COc1cnc(nc1N(C)c2ccccc2)c3ccccn3
Standard InChI: InChI=1S/C17H16N4O/c1-21(13-8-4-3-5-9-13)17-15(22-2)12-19-16(20-17)14-10-6-7-11-18-14/h3-12H,1-2H3
Stored Murcko scaffold: n1ccc(nc1-c2ncccc2)Nc3ccccc3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.013; 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 · AZM126