Molecule card · MolClass #14790
2062075
2062075: 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
- 14790
- InChIKey
- CBADCYNFCYXPTA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2NC(n3c4ccccc4(nc3(n2(n1))))C(F)(F)F
- Standard InChI
- InChI=1S/C13H8F3N5/c1-7-6-10-18-11(13(14,15)16)20-9-5-3-2-4-8(9)17-12(20)21(10)19-7/h2-6H,1H3
- Stored Murcko scaffold
- N1=Cn2c(nc3ccccc32)-n4nccc14
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.
- 3713966#26374
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.139
- 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 · 2062075