Molecule card · MolClass #29476
4245401
4245401: 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
- 4245401Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29476
- InChIKey
- PGOHYRVPWXTGJJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc5nc4c(C(c1ccco1)C3C2CCC(C2)C3S4)s5
- Standard InChI
- InChI=1S/C15H15NO2S2/c17-15-16-14-13(20-15)11(9-2-1-5-18-9)10-7-3-4-8(6-7)12(10)19-14/h1-2,5,7-8,10-12H,3-4,6H2,(H,16,17)
- Stored Murcko scaffold
- n1csc2c1SC3C4CCC(C4)C3C2c5occc5
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
- 2
- 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
- 99.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.259
- 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 · 4245401