Molecule card · MolClass #26759
4259138
4259138: 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
- 4259138Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26759
- InChIKey
- BFZJGFQSMYAJRC-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ncnc2c1c(cs2)C3COc4ccccc4(O3)
- Standard InChI
- InChI=1S/C14H10N2O3S/c17-13-12-8(6-20-14(12)16-7-15-13)11-5-18-9-3-1-2-4-10(9)19-11/h1-4,6-7,11H,5H2,(H,15,16,17)
- Stored Murcko scaffold
- n1cnc2scc(c2c1)C3Oc4ccccc4OC3
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.
- 14721129#51915
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.035
- 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 · 4259138