Molecule card · MolClass #28972
49674748
49674748: 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
- 49674748Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28972
- InChIKey
- RAKVELNBJSGEJZ-UHFFFAOYSA-N
- Canonical SMILES
- O=S3(=O)(NC2C(Cc1ccccc12)O3)
- Standard InChI
- InChI=1S/C9H9NO3S/c11-14(12)10-9-7-4-2-1-3-6(7)5-8(9)13-14/h1-4,8-10H,5H2
- Stored Murcko scaffold
- O1SNC2c3ccccc3CC12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.055
- 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 · 49674748