Molecule card · MolClass #12918
1916789
1916789: 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
- 12918
- InChIKey
- LTBMAGSCTMUDFQ-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ncc(N)c2(C(=O)Nc1cccc(c1)C(F)(F)F)
- Standard InChI
- InChI=1S/C12H11F3N4O/c1-19-10(9(16)6-17-19)11(20)18-8-4-2-3-7(5-8)12(13,14)15/h2-6H,16H2,1H3,(H,18,20)
- Stored Murcko scaffold
- n1ccc([CH]Nc2ccccc2)[nH]1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.094
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1916789