Molecule card · MolClass #92750

AZM769

AZM769: 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: 92750
InChIKey: UKKAXPVDQSQDFB-UHFFFAOYSA-N
Canonical SMILES: COCCNCc1ccc(cc1)Nc2ncc3cc(ccc3(n2))c4ccncc4
Standard InChI: InChI=1S/C23H23N5O/c1-29-13-12-25-15-17-2-5-21(6-3-17)27-23-26-16-20-14-19(4-7-22(20)28-23)18-8-10-24-11-9-18/h2-11,14,16,25H,12-13,15H2,1H3,(H,26,27,28)
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.

AZM772#92753

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.034; 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 · AZM769