Molecule card · MolClass #92734

AZM752

AZM752: 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: 92734
InChIKey: BBUGAAUSTUTTDJ-UHFFFAOYSA-N
Canonical SMILES: CCOc2cc4ncc(C(N)=O)c(Nc1ccc(C)cc1(F))c4(cc2N3CCN(C)CC3)
Standard InChI: InChI=1S/C24H28FN5O2/c1-4-32-22-13-20-16(12-21(22)30-9-7-29(3)8-10-30)23(17(14-27-20)24(26)31)28-19-6-5-15(2)11-18(19)25/h5-6,11-14H,4,7-10H2,1-3H3,(H2,26,31)(H,27,28)
Stored Murcko scaffold: n1ccc(Nc2ccccc2)c3cc(ccc13)N4CCNCC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.561; 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 · AZM752