Molecule card · MolClass #15841

1030416

1030416: 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

MolClass ID: 15841
InChIKey: ZZJZVYTTYNGCTC-UHFFFAOYSA-N
Canonical SMILES: CCCC1(CC)(C(=N)NC(=O)NC1(=O))
Standard InChI: InChI=1S/C9H15N3O2/c1-3-5-9(4-2)6(10)11-8(14)12-7(9)13/h3-5H2,1-2H3,(H3,10,11,12,13,14)
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
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 197.235 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.408; 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.

Auto-fluorescence Prediction
Dataset #13 · 1030416