Molecule card · MolClass #92474

AZM475

AZM475: 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: 92474
InChIKey: VUBTZEVOZNXJTP-NDEPHWFRSA-N
Canonical SMILES: [H]C(CCN1CCC(CC1)N(CC)C(=O)Cc2ccc(cc2)S(C)(=O)=O)(c3ccccc3)N4CCN(CC4)S(=O)(=O)C(F)(F)F
Standard InChI: InChI=1S/C30H41F3N4O5S2/c1-3-37(29(38)23-24-9-11-27(12-10-24)43(2,39)40)26-13-16-34(17-14-26)18-15-28(25-7-5-4-6-8-25)35-19-21-36(22-20-35)44(41,42)30(31,32)33/h4-12,26,28H,3,13-23H2,1-2H3/t28-/m0/s1
Stored Murcko scaffold: [N]([CH]Cc1ccccc1)C2CCN(CC2)CCC(c3ccccc3)N4CCNCC4

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.

AZM495#92493

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 658.799 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.984; 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 · AZM475