Molecule card · MolClass #30334
26664894
26664894: 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
- 26664894Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30334
- InChIKey
- CFUOSEIBRPBZQW-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc3c(C)c(OC(C)=O)c2c(OC1CC(=O)C(C(C)=O)=C(O)C12(C))c3(C(C)=O)
- Standard InChI
- InChI=1S/C22H22O9/c1-8-18(29-11(4)25)16(10(3)24)20-17(19(8)30-12(5)26)22(6)14(31-20)7-13(27)15(9(2)23)21(22)28/h14,28H,7H2,1-6H3
- Stored Murcko scaffold
- O1c2ccccc2C3C=C[CH]CC13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.662
- 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 · 26664894