Molecule card · MolClass #52138
4250639
4250639: 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
- 4250639Mitochondrial Fusion · compound_name
- MolClass ID
- 52138
- InChIKey
- LSNUNECFVZSVNA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))NC(=O)c2cc3NC(CC(n3(n2))C(F)(F)F)c4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C23H21F3N4O5/c1-32-16-6-4-13(8-18(16)33-2)27-22(31)15-10-21-28-14(9-20(23(24,25)26)30(21)29-15)12-3-5-17-19(7-12)35-11-34-17/h3-8,10,14,20,28H,9,11H2,1-2H3,(H,27,31)
- Stored Murcko scaffold
- n1c([CH]Nc2ccccc2)cc3NC(c4ccc5OCOc5c4)CCn13
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.
- 4251363#52133
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.7
- 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 · 4250639