Molecule card · MolClass #18370
3107160
3107160: 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
- 18370
- InChIKey
- XNEKEHVDZIYYFU-GQCTYLIASA-N
- Canonical SMILES
- CN2CCCN=C2(C=Cc1ccc(Cl)s1)
- Standard InChI
- InChI=1S/C11H13ClN2S/c1-14-8-2-7-13-11(14)6-4-9-3-5-10(12)15-9/h3-6H,2,7-8H2,1H3/b6-4+
- Stored Murcko scaffold
- N1=C(C=Cc2sccc2)NCCC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.864
- 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 · 3107160