Molecule card · MolClass #25415
103184579
103184579: 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
- 103184579Liver Toxcicity · compound_name
- MolClass ID
- 25415
- InChIKey
- JEYCTXHKTXCGPB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1N3C(C)=Nc2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)c3ccccc3
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.
- 1815493#10489
- 1453550#16303
- 1510896#16738
- 1674114#18006
- 17416043#50881
- COC(=O)CSC1=Nc2ccccc2C(=O)N1c1ccccc1#152374
- [O-][N+](=O)c1ccc(cc1C(F)(F)F)N1C=Nc2ccccc2C1=O#153567
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.867
- 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 · 103184579