Molecule card · MolClass #26298
26725080
26725080: 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
- 26725080Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26298
- InChIKey
- GEOMINBWFXSCOW-OCFMFRIESA-N
- Canonical SMILES
- COc4c5CC1C(C)(CCC2(O)(C(C)(C)OC(=O)CCC12(C)))Oc5(c(C)c3COC(=O)c34)
- Standard InChI
- InChI=1S/C25H32O7/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)31-22(2,3)25(23,28)10-9-24(16,5)32-19(13)14/h16,28H,7-12H2,1-6H3/t16-,23-,24+,25-/m1/s1
- Stored Murcko scaffold
- O1[CH]c2cc3c(OC4CCC5CO[CH]CCC5C4C3)cc2C1
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.575
- 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 · 26725080