Molecule card · MolClass #48189
842809
842809: 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
- 842809Mitochondrial Fusion · compound_name
- MolClass ID
- 48189
- InChIKey
- BMSRNAPJWXLPIL-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(NC(=O)Cn2nc(c1CCCCc12)C(F)(F)F)c(c3)OC
- Standard InChI
- InChI=1S/C18H20F3N3O3/c1-26-11-7-8-13(15(9-11)27-2)22-16(25)10-24-14-6-4-3-5-12(14)17(23-24)18(19,20)21/h7-9H,3-6,10H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- n1cc2c(n1C[CH]Nc3ccccc3)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.
- 843975#45297
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.115
- 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 · 842809