Molecule card · MolClass #16612
2069577
2069577: 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
- 16612
- InChIKey
- QYBKNQZMDZYHNB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CC(C(C)NC1C(F)(F)F)c2nc(cs2)C(=O)NN
- Standard InChI
- InChI=1S/C14H13F3N4O3S/c1-3-24-13(23)8-4-7(6(2)19-10(8)14(15,16)17)12-20-9(5-25-12)11(22)21-18/h4-5H,3,18H2,1-2H3,(H,21,22)
- Stored Murcko scaffold
- n1cccc(c1)-c2nccs2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.188
- 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 · 2069577