Molecule card · MolClass #27552
49674883
49674883: 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
- 49674883Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27552
- InChIKey
- NMBUYNBGULUVPD-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(NS(=O)(=O)Oc1ccccc12)
- Standard InChI
- InChI=1S/C9H11NO3S/c1-9(2)7-5-3-4-6-8(7)13-14(11,12)10-9/h3-6,10H,1-2H3
- Stored Murcko scaffold
- O1SNCc2ccccc12
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.
- 49721226#26155
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 213.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.349
- 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 · 49674883