Molecule card · MolClass #24568
8012-5922
8012-5922: 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
- 8012-5922Compound aggregation · compound_name
- MolClass ID
- 24568
- InChIKey
- ZBZSFJDMGPOLIH-UHFFFAOYSA-N
- Canonical SMILES
- CCC1=NC(N=C2C=C(C)C=C(C)N12)(C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C13H13F6N3/c1-4-9-20-11(12(14,15)16,13(17,18)19)21-10-6-7(2)5-8(3)22(9)10/h5-6H,4H2,1-3H3
- Stored Murcko scaffold
- N1=CN2C=CC=CC2=NC1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.732
- 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 · 8012-5922