Molecule card · MolClass #26496
85201030
85201030: 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
- 85201030Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26496
- InChIKey
- RJWJHRPNHPHBRN-FKVJWERZSA-N
- Canonical SMILES
- OCC2=CC(O)C3C=COC(OC1OC(CO)C(O)C(O)C1(O))C23
- Standard InChI
- InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
- Stored Murcko scaffold
- O1C=CC2CC=CC2C1OC3OCCCC3
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.
- 17505318#35660
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.39
- 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.
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 · 85201030