Molecule card · MolClass #16226
3034963
3034963: 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
- 16226
- InChIKey
- ZJIAHQTWUBNCDN-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)n4nnc2c4(ncnc2SCc3ccc(cc3)C(F)(F)F)
- Standard InChI
- InChI=1S/C18H11F4N5S/c19-13-5-7-14(8-6-13)27-16-15(25-26-27)17(24-10-23-16)28-9-11-1-3-12(4-2-11)18(20,21)22/h1-8,10H,9H2
- Stored Murcko scaffold
- n1nn(c2ncnc(SCc3ccccc3)c12)-c4ccccc4
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.
- 4248311#48786
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.241
- 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 · 3034963