Molecule card · MolClass #24563
8010-0267
8010-0267: 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
- Imported compound names
- 8010-0267Compound aggregation · compound_name
- MolClass ID
- 24563
- InChIKey
- QHTMBKSOMNTQJU-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(Nc2ncnn12)C(F)(F)F
- Standard InChI
- InChI=1S/C6H3F3N4O/c7-6(8,9)3-1-4(14)13-5(12-3)10-2-11-13/h1-2H,(H,10,11,12)
- Stored Murcko scaffold
- n1cnn2[CH]C=CNc12
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.
- 7975218#25708
- CCC(=O)Nc1nn2C(=O)C=C(Nc2n1)C(C)(C)C#151293
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.11 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.938
- 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.
Compound aggregation
Dataset #16 · 8010-0267