Molecule card · MolClass #24508
2188-2685
2188-2685: 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
- Imported compound names
- 2188-2685Compound aggregation · compound_name
- MolClass ID
- 24508
- InChIKey
- MLIVIWFJXJNITH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc(n1)C=2C(=O)c3cc(C)c(O)cc3(OC=2C(F)(F)F)
- Standard InChI
- InChI=1S/C15H10F3NO3S/c1-6-3-8-10(4-9(6)20)22-13(15(16,17)18)11(12(8)21)14-19-7(2)5-23-14/h3-5,20H,1-2H3
- Stored Murcko scaffold
- n1ccsc1C2=COc3ccccc3[CH]2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.047
- 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.
Compound aggregation
Dataset #16 · 2188-2685