Molecule card · MolClass #27719
26662885
26662885: 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
- 26662885Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27719
- InChIKey
- KRYDNUGQCOQTPL-UHFFFAOYSA-O
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)SCCc2cc[n+]cc2
- Standard InChI
- InChI=1S/C13H12N2O2S/c16-15(17)12-1-3-13(4-2-12)18-10-7-11-5-8-14-9-6-11/h1-6,8-9H,7,10H2/p+1
- Stored Murcko scaffold
- S(c1ccccc1)CCc2cc[nH+]cc2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.245
- 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 · 26662885