Molecule card · MolClass #41421
848387
848387: 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
- 848387Mitochondrial Fusion · compound_name
- MolClass ID
- 41421
- InChIKey
- YVJORNHJEOFSFW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn2nc(c1CCCCc12)C(F)(F)F)NC3CCCC3
- Standard InChI
- InChI=1S/C15H20F3N3O/c16-15(17,18)14-11-7-3-4-8-12(11)21(20-14)9-13(22)19-10-5-1-2-6-10/h10H,1-9H2,(H,19,22)
- Stored Murcko scaffold
- n1cc2c(n1C[CH]NC3CCCC3)CCCC2
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
- 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
- 315.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.978
- 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 · 848387