Molecule card · MolClass #27760
49735722
49735722: 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
- 49735722Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27760
- InChIKey
- HOCNYQPWSLJVCY-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nc3nc(C)c(NS(=O)(=O)c1cccs1)c(O)n3(n2)
- Standard InChI
- InChI=1S/C12H13N5O3S2/c1-3-8-14-12-13-7(2)10(11(18)17(12)15-8)16-22(19,20)9-5-4-6-21-9/h4-6,16,18H,3H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cc(cnc12)NSc3sccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.306
- 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 · 49735722