Molecule card · MolClass #9178
Pentobarbital
Pentobarbital: 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
- PentobarbitalBlood Brain Barrier · compound_name
- MolClass ID
- 9178
- InChIKey
- BGDVGPNEUSXWET-ZETCQYMHSA-N
- Canonical SMILES
- CCCC(C)C1([C-]C)(C(=O)NC(=[O-])NC1(=O))
- Standard InChI
- InChI=1S/C11H17N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,4,6H2,1-3H3,(H,12,14)(H,13,15)/q-2/t7-/m0/s1
- Stored Murcko scaffold
- [CH]1N[CH]C[CH]N1
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.
- 3237-50-1#6431
- Amobarbital#9104
- Thiopental#9305
- 1913274#11312
- 1913278#11356
- 1913280#11386
- 1030416#15841
- 103556885#25225
- 103166017#25449
- 103165918#25451
- 103165909#25452
- 103165760#25455
- O=C1CC(=O)NC(=S)N1#152010
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.187
- 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.
Blood Brain Barrier
Dataset #7 · Pentobarbital