Structure of molecule 9113

Molecule card · MolClass #9113

Hexobarbital

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

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
HexobarbitalBlood Brain Barrier · compound_name
MolClass ID
9113
InChIKey
UYXAWHWODHRRMR-GFCCVEGCSA-N
Canonical SMILES
CN2C(=O)NC(=O)C(C)(C=1CCCCC=1)C2(=O)
Standard InChI
InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/t12-/m1/s1
Stored Murcko scaffold
[N]1[CH]N[CH]C([CH]1)C2=CCCCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
66.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
236.268 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.18
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 · Hexobarbital