Molecule card · MolClass #92493

AZM495

AZM495: 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: 92493
InChIKey: GQYTWMORXNLJCB-LJAQVGFWSA-N
Canonical SMILES: [H]C(CCN1CCC(CC1)N(CC)C(=O)Cc2ccc(cc2)S(C)(=O)=O)(c3cc(F)cc(F)c3)N4CCN(CC4)S(C)(=O)=O
Standard InChI: InChI=1S/C30H42F2N4O5S2/c1-4-36(30(37)19-23-5-7-28(8-6-23)42(2,38)39)27-9-12-33(13-10-27)14-11-29(24-20-25(31)22-26(32)21-24)34-15-17-35(18-16-34)43(3,40)41/h5-8,20-22,27,29H,4,9-19H2,1-3H3/t29-/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.

AZM475#92474

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 640.808 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.304; 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 · AZM495