Molecule card · MolClass #25355
103240599
103240599: 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
- 103240599Liver Toxcicity · compound_name
- MolClass ID
- 25355
- InChIKey
- WOZSCQDILHKSGG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)OCOP(=O)(COCCn2cnc1c(N)ncnc12)OCOC(=O)C(C)(C)C
- Standard InChI
- InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)
- Stored Murcko scaffold
- n1cnc2[nH]cnc2c1
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 00043#451
- LOPAC 01036#696
- theophylline#1242
- 22181-94-8#3047
- 88492-34-6#3974
- 7269-60-5#4738
- 700-00-5#4899
- 73-24-5#4953
- 5667-20-9#4981
- 58-55-9#5149
- 133762-79-5#5447
- 133762-85-3#5470
- 6112-76-1#5856
- 133762-81-9#6034
- 452-06-2#6207
- 938-55-6#6579
- 104789-46-0#6708
- 133762-83-1#7355
- 7269-57-0#7623
- 58-55-9#7676
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 15
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 176.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 501.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.76
- 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 · 103240599