Molecule card · MolClass #25148
103746130
103746130: 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
- 103746130Liver Toxcicity · compound_name
- MolClass ID
- 25148
- InChIKey
- RNBGYGVWRKECFJ-ZXXMMSQZSA-N
- Canonical SMILES
- OC1C(COP(=O)(O)O)OC(O)(COP(=O)(O)O)C1(O)
- Standard InChI
- InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1
- Stored Murcko scaffold
- O1CCCC1
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.
- LOPAC 01074#781
- 97-99-4#4202
- 96-47-9#4672
- 109-99-9#5918
- 9005-65-6#6027
- 16817#9689
- HMDB03224#24095
- HMDB12285#24286
- 103730562#25152
- 14719303#29463
- 17403248#33609
- 3712778#48793
- [ClH-].CC1OC(CC1O)C[N+](C)(C)C#154008
- OC1COC(O)C1O#156551
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 223.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.116 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -5.056
- 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 · 103746130