Molecule card · MolClass #17225
2062167
2062167: 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
- 17225
- InChIKey
- WIYIHXHWMONCNB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1=NCCS1)c3c(c2ccc(F)cc2s3)Cl
- Standard InChI
- InChI=1S/C12H8ClFN2OS2/c13-9-7-2-1-6(14)5-8(7)19-10(9)11(17)16-12-15-3-4-18-12/h1-2,5H,3-4H2,(H,15,16,17)
- Stored Murcko scaffold
- N1=C(SCC1)N[CH]c2sc3ccccc3c2
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.
- 22408333#45605
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
- 95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.789 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.608
- 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 · 2062167