Molecule card · MolClass #25107
124976358
124976358: 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
- 124976358Liver Toxcicity · compound_name
- MolClass ID
- 25107
- InChIKey
- UJIDKYTZIQTXPM-UHFFFAOYSA-L
- Canonical SMILES
- O=S(=O)([O-])Oc1ccc(cc1)C(c2ccc(cc2)OS(=O)(=O)[O-])c3ccccn3
- Standard InChI
- InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)/p-2
- Stored Murcko scaffold
- n1ccccc1C(c2ccccc2)c3ccccc3
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.
- Bisacodyl#1684
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.223
- 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 · 124976358