Molecule card · MolClass #48515
4246345
4246345: 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
- 4246345Mitochondrial Fusion · compound_name
- MolClass ID
- 48515
- InChIKey
- DADLECHQJZYOFH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)C3=CC(=O)N(Cc2ccc(F)cc2)C(=O)N3
- Standard InChI
- InChI=1S/C18H21FN4O4/c1-2-27-18(26)22-9-7-21(8-10-22)15-11-16(24)23(17(25)20-15)12-13-3-5-14(19)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,20,25)
- Stored Murcko scaffold
- [N]1CCN(C2=C[CH]N([CH]N2)Cc3ccccc3)CC1
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
- 8
- 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
- 82.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.985
- 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 · 4246345