Molecule card · MolClass #29913
26657792
26657792: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26657792Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29913
- InChIKey
- FWHAYHIGJSFGKO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C4(Cc1ccc(O)c(c1)CC2OC2(C)(C))(OC(=O)C(O)=C4(c3ccc(O)cc3))
- Standard InChI
- InChI=1S/C24H24O8/c1-23(2)18(31-23)11-15-10-13(4-9-17(15)26)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc2)C1Cc3cccc(c3)CC4OC4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.506
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 26657792