Molecule card · MolClass #92740

AZM759

AZM759: 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: 92740
InChIKey: JQKSFYBCJSWDGS-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1CC1)C4=CN(c3cccc(C#Cc2cccnc2)c3)c5ncccc5(C4(=O))
Standard InChI: InChI=1S/C25H18N4O2/c30-23-21-7-3-13-27-24(21)29(16-22(23)25(31)28-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-2-12-26-15-18/h1-7,12-16,19H,10-11H2,(H,28,31)
Stored Murcko scaffold: C(#Cc1cccc(c1)N2C=C([CH]NC3CC3)[CH]c4cccnc42)c5cnccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.349; 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 · AZM759