Molecule card · MolClass #52133
4251363
4251363: 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
- 4251363Mitochondrial Fusion · compound_name
- MolClass ID
- 52133
- InChIKey
- RYHWSKDNIQVBKD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)NC(=O)c2cc3NC(CC(n3(n2))C(F)(F)F)c4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C22H19F3N4O3/c1-12-3-2-4-14(7-12)26-21(30)16-10-20-27-15(9-19(22(23,24)25)29(20)28-16)13-5-6-17-18(8-13)32-11-31-17/h2-8,10,15,19,27H,9,11H2,1H3,(H,26,30)
- 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.
- 4250639#52138
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.307
- 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 · 4251363