Molecule card · MolClass #7026
50-06-6
50-06-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- PhenobarbitalBlood Brain Barrier · compound_name103165722Liver Toxcicity · compound_name
- MolClass ID
- 7026
- InChIKey
- DDBREPKUVSBGFI-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(C(=O)NC(=O)NC1(=O))c2ccccc2
- Standard InChI
- InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
- Stored Murcko scaffold
- c1ccc(cc1)C2[CH]N[CH]N[CH]2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.317
- 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.
Toxicity Benchmark
Dataset #5 · 50-06-6
Ames Categorization
Dataset #6 · 50-06-6
Blood Brain Barrier
Dataset #7 · Phenobarbital
Liver Toxcicity
Dataset #17 · 103165722