Molecule card · MolClass #16306
1908017
1908017: 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
- 16306
- InChIKey
- PBQJLXSHRMIUOQ-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c2cc(c3ccc(Nc1ccccc1)nc3(n2))C(F)(F)F
- Standard InChI
- InChI=1S/C16H9F6N3/c17-15(18,19)11-8-12(16(20,21)22)24-14-10(11)6-7-13(25-14)23-9-4-2-1-3-5-9/h1-8H,(H,23,24,25)
- Stored Murcko scaffold
- n1cccc2ccc(nc12)Nc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.469
- 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 · 1908017