Molecule card · MolClass #35285
14733750
14733750: 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
- 14733750Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35285
- InChIKey
- PJUNJQAGCGMRAS-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(F))S(=O)(=O)Nc2ccccn2
- Standard InChI
- InChI=1S/C12H11FN2O3S/c1-18-11-8-9(5-6-10(11)13)19(16,17)15-12-4-2-3-7-14-12/h2-8H,1H3,(H,14,15)
- Stored Murcko scaffold
- n1ccccc1NSc2ccccc2
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.
- Sulfapyridine#1856
- 19077-98-6#6168
- 1028-11-1#8350
- 1915294#12728
- 1260673#12905
- 22405388#31520
- HTS 02696#80443
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.267
- 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 · 14733750