Molecule card · MolClass #34308
49719488
49719488: 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
- 49719488Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34308
- InChIKey
- Not recorded
- Canonical SMILES
- CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc2ccccc2(C)
- Standard InChI
- null
- Stored Murcko scaffold
- S(NCc1ccccc1)c2cc[nH]c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.806
- 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 · 49719488