Molecule card · MolClass #92480

AZM482

AZM482: 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: 92480
InChIKey: CBHOUOHFUVTLFG-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cc(ccn1)c2ccnc(c2)Nc3ccccc3)C4CCOCC4
Standard InChI: InChI=1S/C22H22N4O2/c27-22(16-8-12-28-13-9-16)26-21-15-18(7-11-24-21)17-6-10-23-20(14-17)25-19-4-2-1-3-5-19/h1-7,10-11,14-16H,8-9,12-13H2,(H,23,25)(H,24,26,27)
Stored Murcko scaffold: n1ccc(cc1N[CH]C2CCOCC2)-c3ccnc(c3)Nc4ccccc4

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.

AZM500#92497

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.396; 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 · AZM482