Molecule card · MolClass #32242
49647747
49647747: 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
- 49647747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32242
- InChIKey
- XEHROMRMTDRCQQ-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)N2CCc3nc(c1ccccc1)sc3(C2)
- Standard InChI
- InChI=1S/C13H14N2O2S2/c1-19(16,17)15-8-7-11-12(9-15)18-13(14-11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
- Stored Murcko scaffold
- n1c(sc2c1CCNC2)-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.284
- 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 · 49647747