Molecule card · MolClass #15902
1240392
1240392: 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
- 15902
- InChIKey
- CMJOQDLSCOMRQU-UHFFFAOYSA-N
- Canonical SMILES
- CCCC1CCc2c(C#N)c(N)sc2(C1)
- Standard InChI
- InChI=1S/C12H16N2S/c1-2-3-8-4-5-9-10(7-13)12(14)15-11(9)6-8/h8H,2-6,14H2,1H3
- 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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.504
- 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 · 1240392