Molecule card · MolClass #92476

AZM477

AZM477: 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: 92476
InChIKey: ODKRBJGIPOQDPJ-OAHLLOKOSA-N
Canonical SMILES: [H]C(O)(CNC(=O)C1=CNC(=O)C=C1C(F)(F)F)CN2CCC(CC2)Oc3ccc(cc3(C))Cl
Standard InChI: InChI=1S/C22H25ClF3N3O4/c1-13-8-14(23)2-3-19(13)33-16-4-6-29(7-5-16)12-15(30)10-28-21(32)17-11-27-20(31)9-18(17)22(24,25)26/h2-3,8-9,11,15-16,30H,4-7,10,12H2,1H3,(H,27,31)(H,28,32)/t15-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CCCN[CH]C=3C=C[CH]NC3)CC2

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.

AZM441#92441
AZM442#92442

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.901 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.818; 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 · AZM477