Molecule card · MolClass #45045
856561
856561: 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
- 856561Mitochondrial Fusion · compound_name
- MolClass ID
- 45045
- InChIKey
- NVIAPZFUWYGLTK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(NC(=O)Nc1ncccn1)(Oc2ccccc2)C(F)(F)F
- Standard InChI
- InChI=1S/C16H15F3N4O4/c1-2-26-12(24)15(16(17,18)19,27-11-7-4-3-5-8-11)23-14(25)22-13-20-9-6-10-21-13/h3-10H,2H2,1H3,(H2,20,21,22,23,25)
- Stored Murcko scaffold
- n1cccnc1N[CH]NCOc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.556
- 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 · 856561