Molecule card · MolClass #27202
26732497
26732497: 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
- 26732497Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27202
- InChIKey
- URLVRBIMTDNVSW-FLBPRVIISA-N
- Canonical SMILES
- CC1OP(=O)(CC2OC12)Oc3ccccc3
- Standard InChI
- InChI=1S/C11H13O4P/c1-8-11-10(13-11)7-16(12,14-8)15-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t8-,10+,11-,16?/m1/s1
- Stored Murcko scaffold
- O(c1ccccc1)P2OCC3OC3C2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.562
- 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 · 26732497