Molecule card · MolClass #45221
856898
856898: 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
- 856898Mitochondrial Fusion · compound_name
- MolClass ID
- 45221
- InChIKey
- YQRHOYCMBWOFHL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(NC(=O)c1ccccc1)(N2CCCC2(=O))C(F)(F)F
- Standard InChI
- InChI=1S/C16H17F3N2O4/c1-2-25-14(24)15(16(17,18)19,21-10-6-9-12(21)22)20-13(23)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCN2[CH]CCC2
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.
- 14729703#48520
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.954
- 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 · 856898