Molecule card · MolClass #92958

AZM979

AZM979: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92958
InChIKey: SLSMHOGJKAPYQU-MRDQGFSESA-N
Canonical SMILES: [H]C(C)(c1ccc(cc1)c2ccc(F)cc2(F))N3CCC(CCO)(OC3(=O))c4ccc(F)cc4
Standard InChI: InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26+/m0/s1
Stored Murcko scaffold: O1[CH]N(Cc2ccc(cc2)-c3ccccc3)CCC1c4ccccc4

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.

AZM978#92957

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 49.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.979; 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 · AZM979