Molecule card · MolClass #25432
103174026
103174026: 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
- 103174026Liver Toxcicity · compound_name
- MolClass ID
- 25432
- InChIKey
- LOUPRKONTZGTKE-LHFMAAMQSA-N
- Canonical SMILES
- C=CC4CN3CCC4(CC3(C(O)c2ccnc1ccc(cc12)OC))
- Standard InChI
- InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1
- Stored Murcko scaffold
- n1ccc(c2ccccc12)CC3N4CCC(CC4)C3
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 00230#934
- (-)-Cinchonidine#1308
- Cinchonine#1538
- Quinidine hydrochloride monohydrate#1583
- Hydroquinine hydrobromide hydrate#1716
- 83-75-0#3431
- 749-49-5#4127
- 83-75-0#7759
- 60-93-5#7897
- 24867531#9553
- 24867529#9561
- 3177396#11982
- 3650157#12270
- HMDB01091#23975
- COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1.OS(O)(=O)=O#152173
- COc1ccc2nccc(C(OC(C)=O)C3CC4CCN3CC4C=C)c2c1#154363
- OC(C1CC2CCN1CC2C=C)c1ccnc2ccccc21#155281
- O.Cl.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1#155315
- O.Br.CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc21#155405
- C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=C(O)C(O)C(O)C(O)C(O)CO#155799
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.604
- 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 · 103174026