Molecule card · MolClass #25281
103382230
103382230: 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
- 103382230Liver Toxcicity · compound_name
- MolClass ID
- 25281
- InChIKey
- CHQOEHPMXSHGCL-UHFFFAOYSA-N
- Canonical SMILES
- O=C4N(Cc1ccccc1)C2C[S+]5CCCC5(C2N4(Cc3ccccc3))
- Standard InChI
- InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]N(Cc3ccccc3)C4C2C[S+]5CCCC54
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
- 3
- 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
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.267
- 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.
Liver Toxcicity
Dataset #17 · 103382230