Molecule card · MolClass #15501
3019929
3019929: 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
- 15501
- InChIKey
- YOYWYLCOXSMKNU-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2c(c1CCCCc1s2)SC#N
- Standard InChI
- InChI=1S/C11H12N2OS2/c1-7(14)13-11-10(15-6-12)8-4-2-3-5-9(8)16-11/h2-5H2,1H3,(H,13,14)
- Stored Murcko scaffold
- s1ccc2c1CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.855
- 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 · 3019929