Molecule card · MolClass #17615
1951859
1951859: 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
- 17615
- InChIKey
- VSNLGZJCMQXKOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(=Nc2ccccc2(N1))C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
- Standard InChI
- InChI=1S/C13H7F9N2O/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-5-9(25)24-7-4-2-1-3-6(7)23-8/h1-4H,5H2,(H,24,25)
- Stored Murcko scaffold
- N1=CC[CH]Nc2ccccc12
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
- 3
- 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
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.194 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.995
- 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 · 1951859