Molecule card · MolClass #9104

Amobarbital

Amobarbital: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: AmobarbitalBlood Brain Barrier · compound_name
103165869Liver Toxcicity · compound_name
MolClass ID: 9104
InChIKey: VIROVYVQCGLCII-UHFFFAOYSA-N
Canonical SMILES: CCC1(CCC(C)C)(C(=O)NC(=O)NC1(=O))
Standard InChI: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
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
Pentobarbital#9178
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: 75.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 226.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.079; 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 · Amobarbital
Liver Toxcicity
Dataset #17 · 103165869