Molecule card · MolClass #47864
858415
858415: 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
- 858415Mitochondrial Fusion · compound_name
- MolClass ID
- 47864
- InChIKey
- MWZJSHFKQVQABK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(nn2(CC(=O)NCC1CCCO1))C(F)(F)F
- Standard InChI
- InChI=1S/C12H16F3N3O2/c1-8-5-10(12(13,14)15)17-18(8)7-11(19)16-6-9-3-2-4-20-9/h5,9H,2-4,6-7H2,1H3,(H,16,19)
- Stored Murcko scaffold
- n1cccn1C[CH]NCC2OCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.238
- 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 · 858415