Molecule card · MolClass #35225

16953281

16953281: 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: 16953281Antifungal Pump Inhibitors · compound_name
MolClass ID: 35225
InChIKey: COHWIFHOBRZJNA-UHFFFAOYSA-N
Canonical SMILES: COc3ccc4cc(CN(CC1CCCO1)S(=O)(=O)c2ccc(cc2)C(C)=O)c(O)nc4(c3)
Standard InChI: InChI=1S/C24H26N2O6S/c1-16(27)17-6-9-22(10-7-17)33(29,30)26(15-21-4-3-11-32-21)14-19-12-18-5-8-20(31-2)13-23(18)25-24(19)28/h5-10,12-13,21H,3-4,11,14-15H2,1-2H3,(H,25,28)
Stored Murcko scaffold: n1cc(cc2ccccc12)CN(Sc3ccccc3)CC4OCCC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.39; 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 · 16953281