Molecule card · MolClass #31159
26732409
26732409: 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
- 26732409Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31159
- InChIKey
- OQNLMWTUDJNHDX-FKSKYRLFSA-N
- Canonical SMILES
- O=P2(CC=CC(COCc1ccccc1)O2)(Oc3ccccc3)
- Standard InChI
- InChI=1S/C18H19O4P/c19-23(21-17-10-5-2-6-11-17)13-7-12-18(22-23)15-20-14-16-8-3-1-4-9-16/h1-12,18H,13-15H2/t18-,23?/m1/s1
- Stored Murcko scaffold
- O(c1ccccc1)P2OC(C=CC2)COCc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.451
- 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 · 26732409