Molecule card · MolClass #92788

AZM807

AZM807: 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: 92788
InChIKey: XHTRUFHCZQQMOM-GFCCVEGCSA-N
Canonical SMILES: [H]C(C)(CO)N1C=Cc2c(cccc2(C1(=O)))NC(=O)Cc3ccc(c(c3)C(F)(F)F)Cl
Standard InChI: InChI=1S/C21H18ClF3N2O3/c1-12(11-28)27-8-7-14-15(20(27)30)3-2-4-18(14)26-19(29)10-13-5-6-17(22)16(9-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)/t12-/m1/s1
Stored Murcko scaffold: n1ccc2c(c1)cccc2N[CH]Cc3ccccc3

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.

AZM804#92785

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.828 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.778; 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 · AZM807