Molecule card · MolClass #92718

AZM735

AZM735: 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: 92718
InChIKey: YYPVGQBXTJNGFW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc4c(c1)nccc4(Oc3ccc(CC(=O)Nc2cn(C)nc2(C))c(c3)OC)
Standard InChI: InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
Stored Murcko scaffold: n1cc(c[nH]1)N[CH]Cc2ccc(Oc3ccnc4ccccc43)cc2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.3; 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 · AZM735