Molecule card · MolClass #50098
22406243
22406243: 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
- 22406243Mitochondrial Fusion · compound_name
- MolClass ID
- 50098
- InChIKey
- RFLLVWDNASTDPW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(C)cc1N(C(=O)c2ccc(F)cc2)c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C22H17FN2O2S/c1-14-7-12-19(27-2)18(13-14)25(21(26)15-8-10-16(23)11-9-15)22-24-17-5-3-4-6-20(17)28-22/h3-13H,1-2H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)N([CH]c3ccccc3)c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.123
- 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 · 22406243