Molecule card · MolClass #17115
1908138
1908138: 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
- 17115
- InChIKey
- HWIUCKJBBBFNGG-NGYBGAFCSA-N
- Canonical SMILES
- Cn1nc(c(C=NO)c1SCc2ccccc2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C13H11ClF3N3OS/c1-20-12(22-7-8-4-2-3-5-10(8)14)9(6-18-21)11(19-20)13(15,16)17/h2-6,21H,7H2,1H3/b18-6+
- Stored Murcko scaffold
- n1ccc(SCc2ccccc2)[nH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.761 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.653
- 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 · 1908138