Molecule card · MolClass #24654
3209-0258
3209-0258: 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
- 3209-0258Compound aggregation · compound_name
- MolClass ID
- 24654
- InChIKey
- DZFPCADKAPGWOQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(c(nn2(CC(=O)Nc1cccc(c1)Cl))C(F)(F)F)Cl
- Standard InChI
- InChI=1S/C13H10Cl2F3N3O/c1-7-11(15)12(13(16,17)18)20-21(7)6-10(22)19-9-4-2-3-8(14)5-9/h2-5H,6H2,1H3,(H,19,22)
- Stored Murcko scaffold
- n1cccn1C[CH]Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.14 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.65
- 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 · 3209-0258