Molecule card · MolClass #93041

AZM1063

AZM1063: 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: 93041
InChIKey: RGSGTUIDJXHTTO-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)CN1C=C(C=CC1(=O))C(F)(F)F)c(C)n3(Cc2ccccc2)
Standard InChI: InChI=1S/C21H19F3N2O2/c1-14-10-18(15(2)26(14)11-16-6-4-3-5-7-16)19(27)13-25-12-17(21(22,23)24)8-9-20(25)28/h3-10,12H,11,13H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)Cn2ccc(c2)[CH]CN3C=CC=C[CH]3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.471; 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 · AZM1063