Molecule card · MolClass #40208
24824427
24824427: 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
- 24824427Mitochondrial Fusion · compound_name
- MolClass ID
- 40208
- InChIKey
- COZZDQJATFYRJY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NCC(NC(=O)C(F)(F)F)c2cc3OCOc3(cc12)
- Standard InChI
- InChI=1S/C12H9F3N2O4/c13-12(14,15)11(19)17-7-3-16-10(18)6-2-9-8(1-5(6)7)20-4-21-9/h1-2,7H,3-4H2,(H,16,18)(H,17,19)
- Stored Murcko scaffold
- O1c2cc3[CH]NCCc3cc2OC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.906
- 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.
Mitochondrial Fusion
Dataset #19 · 24824427