Molecule card · MolClass #34194

85199426

85199426: 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: 85199426Antifungal Pump Inhibitors · compound_name
MolClass ID: 34194
InChIKey: FCHHPFJZSLDXDV-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(CCC(=O)OCc2csc(CC(=O)Nc1ccc(C)cc1)n2)cc3(OC)
Standard InChI: InChI=1S/C24H26N2O5S/c1-16-4-8-18(9-5-16)25-22(27)13-23-26-19(15-32-23)14-31-24(28)11-7-17-6-10-20(29-2)21(12-17)30-3/h4-6,8-10,12,15H,7,11,13-14H2,1-3H3,(H,25,27)
Stored Murcko scaffold: n1c(scc1CO[CH]CCc2ccccc2)C[CH]Nc3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.96; 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 · 85199426