Molecule card · MolClass #1358
Methyl benzethonium chloride
Methyl benzethonium chloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Methyl benzethonium chlorideFlucanozole Synergizer · compound_name
- MolClass ID
- 1358
- InChIKey
- UQOOPIMXBSPVJI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(ccc2(OCCOCC[N+](C)(C)Cc1ccccc1))C(C)(C)CC(C)(C)C
- Standard InChI
- InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/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
- 426.656 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.414
- 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 · Methyl benzethonium chloride
BetaCell Transdifferentiation
Dataset #11 · 1286