Molecule card · MolClass #25096
104234347
104234347: 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
- 104234347Liver Toxcicity · compound_name
- MolClass ID
- 25096
- InChIKey
- CEAZRRDELHUEMR-CAMVTXANSA-N
- Canonical SMILES
- CNC(C)C1CCC(N)C(O1)OC3C(N)CC(N)C(OC2OCC(C)(O)C(NC)C2(O))C3(O)
- Standard InChI
- InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
- Stored Murcko scaffold
- O1CCCCC1OC2CCCC(OC3OCCCC3)C2
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.
- 58152-03-7#7703
- Amikacin#9173
- Kanamycin#9224
- 103703382#25160
- 103466522#25260
- CNC1C(O)C(OCC1(C)O)OC1C(N)CC(N)C(OC2OC(CN)CCC2N)C1O#152111
- NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O.OS(O)(=O)=O#155320
- O.O.NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O#155358
- NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O#155414
- NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O.O=S(=O)(O)O.O=S(=O)(O)O#155744
- CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1.O=S(=O)(O)O#155773
- CNC1C(O)C(OCC1(C)O)OC1C(N)CC(N)C(OC2OC(C(C)O)C(O)C(O)C2N)C1O.OS(O)(=O)=O.OS(O)(=O)=O#156099
- NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O.OS(O)(=O)=O#156375
- NCC1CCC(N)C(O1)OC1C(N)CC(N)C(OC2OC(CO)C(O)C(N)C2O)C1O.OS(O)(=O)=O#156412
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 199.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.596 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.88
- 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 · 104234347