Molecule card · MolClass #92175

AZM157

AZM157: 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: 92175
InChIKey: SDRHZGGFUFCFFW-SECBINFHSA-N
Canonical SMILES: [H]C(CCN)(Oc1nc(ccc1(C#N))C(F)(F)F)c2ccno2
Standard InChI: InChI=1S/C13H11F3N4O2/c14-13(15,16)11-2-1-8(7-18)12(20-11)21-9(3-5-17)10-4-6-19-22-10/h1-2,4,6,9H,3,5,17H2/t9-/m1/s1
Stored Murcko scaffold: n1oc(cc1)COc2ncccc2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.277; 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 · AZM157