Molecule card · MolClass #27052
26665422
26665422: 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
- 26665422Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27052
- InChIKey
- OOVSNTUUUMJGOE-UHFFFAOYSA-N
- Canonical SMILES
- CCOP(OCC)(OC=1C=C(C)OC(=O)C=1)=S
- Standard InChI
- InChI=1S/C10H15O5PS/c1-4-12-16(17,13-5-2)15-9-6-8(3)14-10(11)7-9/h6-7H,4-5H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C=CC=C1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 95.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.981
- 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 · 26665422