Molecule card · MolClass #15972
2066254
2066254: 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
- 15972
- InChIKey
- WEEMVZFMKZIUEU-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cnn(c1(N))C2CCC(CN2)C(F)(F)F
- Standard InChI
- InChI=1S/C10H6F3N5/c11-10(12,13)7-1-2-8(16-5-7)18-9(15)6(3-14)4-17-18/h1-2,4-5H,15H2
- Stored Murcko scaffold
- n1ccccc1-n2nccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.64
- 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 · 2066254