Molecule card · MolClass #1804
Benzethonium chloride
Benzethonium chloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Benzethonium chlorideFlucanozole Synergizer · compound_name
- MolClass ID
- 1804
- InChIKey
- SIYLLGKDQZGJHK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc2ccccc2
- Standard InChI
- InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
- Stored Murcko scaffold
- O(c1ccccc1)CCOCC[NH2+]Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.629 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.188
- 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.
Flucanozole Synergizer
Dataset #3 · Benzethonium chloride
Ames Categorization
Dataset #6 · 121-54-0
BetaCell Transdifferentiation
Dataset #11 · 1373