Molecule card · MolClass #93029

AZM1050

AZM1050: 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: 93029
InChIKey: QGSOVVRGKLPWPE-UHFFFAOYSA-N
Canonical SMILES: [H]n2c3ccccc3(nc2(NC(=O)Cc1ccc(cc1)OC))
Standard InChI: InChI=1S/C16H15N3O2/c1-21-12-8-6-11(7-9-12)10-15(20)19-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H2,17,18,19,20)
Stored Murcko scaffold: n1c2ccccc2[nH]c1N[CH]Cc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.936; 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 · AZM1050