Molecule card · MolClass #24774
8010-6277
8010-6277: 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
- 8010-6277Compound aggregation · compound_name
- MolClass ID
- 24774
- InChIKey
- NZKOOBXCIIKYDJ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)CSc1nc(cc(c1(C#N))C(F)(F)F)c2cccs2
- Standard InChI
- InChI=1S/C17H16F3N3OS2/c1-3-23(4-2)15(24)10-26-16-11(9-21)12(17(18,19)20)8-13(22-16)14-6-5-7-25-14/h5-8H,3-4,10H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1-c2sccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.235
- 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 · 8010-6277