Molecule card · MolClass #14934
1658431
1658431: 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
- 14934
- InChIKey
- HOCNEONZKWCPSW-UHFFFAOYSA-N
- Canonical SMILES
- CCC2C(O)NC1N(CCCS1)C2(=O)
- Standard InChI
- InChI=1S/C9H12N2O2S/c1-2-6-7(12)10-9-11(8(6)13)4-3-5-14-9/h12H,2-5H2,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C1SCCC2
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
- 4
- 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
- 62.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.255
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1658431