Molecule card · MolClass #35278

14735361

14735361: 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

Imported compound names: 14735361Antifungal Pump Inhibitors · compound_name
MolClass ID: 35278
InChIKey: WRWAJROCXNQBEG-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(CCNC(=O)C1CCN(CC1)S(=O)(=O)N2CCC3(CC2)(OCCO3))cc4(OC)
Standard InChI: InChI=1S/C23H35N3O7S/c1-30-20-4-3-18(17-21(20)31-2)5-10-24-22(27)19-6-11-25(12-7-19)34(28,29)26-13-8-23(9-14-26)32-15-16-33-23/h3-4,17,19H,5-16H2,1-2H3,(H,24,27)
Stored Murcko scaffold: O1CCOC12CCN(SN3CCC([CH]NCCc4ccccc4)CC3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.444; 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.

Antifungal Pump Inhibitors
Dataset #18 · 14735361