Molecule card · MolClass #92753

AZM772

AZM772: 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: 92753
InChIKey: WTCDINHTJWFNSD-UHFFFAOYSA-N
Canonical SMILES: COCCN(C)c1ccc(cc1)Nc2ncc3cc(ccc3(n2))c4ccncc4
Standard InChI: InChI=1S/C23H23N5O/c1-28(13-14-29-2)21-6-4-20(5-7-21)26-23-25-16-19-15-18(3-8-22(19)27-23)17-9-11-24-12-10-17/h3-12,15-16H,13-14H2,1-2H3,(H,25,26,27)
Stored Murcko scaffold: n1ccc(cc1)-c2ccc3nc(ncc3c2)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.

AZM769#92750

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.731; 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 · AZM772