Molecule card · MolClass #25093
124963228
124963228: 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
- 124963228Liver Toxcicity · compound_name
- MolClass ID
- 25093
- InChIKey
- WEYVCQFUGFRXOM-UHFFFAOYSA-N
- Canonical SMILES
- CN4CCN(CCCN3c1ccccc1Sc2ccccc23)CC4
- Standard InChI
- InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3
- Stored Murcko scaffold
- S1c2ccccc2N(c3ccccc13)CCCN4CCNCC4
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 00285#504
- LOPAC 01145#956
- LOPAC 00319#1148
- LOPAC 00300#1176
- Thiethylperazine malate#2048
- Thioproperazine dimesylate#2060
- 2746-81-8#3094
- 5002-47-1#5772
- 1916461#12882
- Cl.Cl.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1#152012
- Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1#153730
- CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1.OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O#153738
- CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1.OC(CC(O)=O)C(O)=O.OC(CC(O)=O)C(O)=O#155225
- CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1.CS(O)(=O)=O.CS(O)(=O)=O#155297
- CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O#155797
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.944
- 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 · 124963228