Molecule card · MolClass #25451

103165918

103165918: 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: 103165918Liver Toxcicity · compound_name
MolClass ID: 25451
InChIKey: FDQGNLOWMMVRQL-UHFFFAOYSA-N
Canonical SMILES: C=CCC1(CC=C)(C(=O)NC(=O)NC1(=O))
Standard InChI: InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)
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
Pentobarbital#9178
Thiopental#9305
1913274#11312
1913278#11356
1913280#11386
1030416#15841
103556885#25225
103166017#25449
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: 208.214 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.839; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 103165918