Molecule card · MolClass #17231
1933146
1933146: 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
- 17231
- InChIKey
- NJOGXYXOJGLTOK-KPKJPENVSA-N
- Canonical SMILES
- N#CC(=Cc1ccc(cc1)Cl)c2nc(cs2)C3CC3
- Standard InChI
- InChI=1S/C15H11ClN2S/c16-13-5-1-10(2-6-13)7-12(8-17)15-18-14(9-19-15)11-3-4-11/h1-2,5-7,9,11H,3-4H2/b12-7+
- Stored Murcko scaffold
- n1c(scc1C2CC2)C=Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.934
- 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 · 1933146