Molecule card · MolClass #33044
856691
856691: 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
- 856691Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33044
- InChIKey
- FFRSNGLXNNZINH-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C)nc(n1)N(C)S(=O)(=O)c2ccccc2Cl
- Standard InChI
- InChI=1S/C13H14ClN3O3S/c1-9-8-12(20-3)16-13(15-9)17(2)21(18,19)11-7-5-4-6-10(11)14/h4-8H,1-3H3
- Stored Murcko scaffold
- n1cccnc1NSc2ccccc2
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.
- Sulfamerazine#1288
- Sulfadiazine#1505
- Sulfameter#1837
- SULFAMETHAZINE#2326
- 1689943#18401
- CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1#154544
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.788 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.293
- 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 · 856691