Molecule card · MolClass #92794

AZM813

AZM813: 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: 92794
InChIKey: XGXFLZNXZMMWLK-RTBURBONSA-N
Canonical SMILES: [H]C4(O)(CNCC4([H])(N1C=Cc2c(cccc2(C1(=O)))NC(=O)Cc3ccc(F)c(c3)C(F)(F)F))
Standard InChI: InChI=1S/C22H19F4N3O3/c23-16-5-4-12(8-15(16)22(24,25)26)9-20(31)28-17-3-1-2-14-13(17)6-7-29(21(14)32)18-10-27-11-19(18)30/h1-8,18-19,27,30H,9-11H2,(H,28,31)/t18-,19-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]Nc2cccc3[CH]N(C=Cc32)C4CNCC4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.764; 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 · AZM813