Molecule card · MolClass #81563

Darifenacin

Darifenacin: 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: 81563
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Canonical SMILES: NC(=O)C(c1ccccc1)(c2ccccc2)C5CCN(CCc3ccc4OCCc4(c3))C5
Standard InChI: InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
Stored Murcko scaffold: O1c2ccc(cc2CC1)CCN3CCC(C3)C(c4ccccc4)c5ccccc5

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.

Br.NC(=O)C(C1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1#156178

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.537; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM1100