Molecule card · MolClass #16317
2062188
2062188: 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
- 16317
- InChIKey
- QSKCTZKRMRTPSW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc(n1)NC(=O)c3c(c2ccc(F)cc2s3)Cl
- Standard InChI
- InChI=1S/C13H8ClFN2OS2/c1-6-5-19-13(16-6)17-12(18)11-10(14)8-3-2-7(15)4-9(8)20-11/h2-5H,1H3,(H,16,17,18)
- Stored Murcko scaffold
- n1ccsc1N[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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.799 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.37
- 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 · 2062188