Molecule card · MolClass #16022
1912744
1912744: 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
- 16022
- InChIKey
- WIOKYFIJLDWLRU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC(N)=Nc2c(C#N)c1CCCCc1s2
- Standard InChI
- InChI=1S/C14H17N3O2S/c1-2-19-13(18)7-12(16)17-14-10(8-15)9-5-3-4-6-11(9)20-14/h2-7H2,1H3,(H2,16,17)
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.711
- 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 · 1912744