Molecule card · MolClass #13430
1919996
1919996: 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
- MolClass ID
- 13430
- InChIKey
- JBTCCWMBBBKMDL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C1C(=O)N(C)C(N(C)C1(=O))=S
- Standard InChI
- InChI=1S/C8H10N2O3S/c1-4(11)5-6(12)9(2)8(14)10(3)7(5)13/h5H,1-3H3
- Stored Murcko scaffold
- [N]1[CH][N][CH]C[CH]1
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.
- 1918793#13251
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.49
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1919996