Molecule card · MolClass #25319
103294383
103294383: 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
- 103294383Liver Toxcicity · compound_name
- MolClass ID
- 25319
- InChIKey
- WHXMKTBCFHIYNQ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)NN=C1c2ccc(cc2)NN=C(C#N)C#N
- Standard InChI
- InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)
- Stored Murcko scaffold
- N=1N[CH]CCC1c2ccccc2
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 00139#922
- 1914355#12617
- 17412764#47784
- CCCCCc1ccc(cc1)C1CCC(=O)NN=1#152541
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.944
- 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 · 103294383