Molecule card · MolClass #16768
1911194
1911194: 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
- 16768
- InChIKey
- QNIOOTUJSBAZQZ-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1(F))n3nnnc3(c2cccc(c2)C(F)(F)F)
- Standard InChI
- InChI=1S/C14H7F5N4/c15-11-5-4-10(7-12(11)16)23-13(20-21-22-23)8-2-1-3-9(6-8)14(17,18)19/h1-7H
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(n1)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.286
- 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 · 1911194