Molecule card · MolClass #35373
7972698
7972698: 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
- 7972698Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35373
- InChIKey
- FHCLBBUNGMKLQH-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Cc1ccccc1)N2CCN(CC2)Cc3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C19H22N2O4S/c22-26(23,14-16-4-2-1-3-5-16)21-10-8-20(9-11-21)13-17-6-7-18-19(12-17)25-15-24-18/h1-7,12H,8-11,13-15H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN3CCN(SCc4ccccc4)CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.944
- 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 · 7972698