Molecule card · MolClass #29149
17503854
17503854: 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
- 17503854Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29149
- InChIKey
- WMWBBWXKVNVBAW-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(O)CCCSc2[n+](CCCS(=O)(=O)[O-])c1cc(ccc1s2)Cl
- Standard InChI
- InChI=1S/C13H16ClNO6S4/c14-10-3-4-12-11(9-10)15(5-1-7-24(16,17)18)13(23-12)22-6-2-8-25(19,20)21/h3-4,9H,1-2,5-8H2,(H-,16,17,18,19,20,21)
- Stored Murcko scaffold
- s1c[nH+]c2ccccc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 185.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.987 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.313
- 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 · 17503854