Molecule card · MolClass #50012
22408816
22408816: 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
- 22408816Mitochondrial Fusion · compound_name
- MolClass ID
- 50012
- InChIKey
- FTSMFYCOJXCORG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c3ccccc3(OCC(=O)NC2CCCc1ccccc12)
- Standard InChI
- InChI=1S/C21H25NO2/c1-15(2)17-10-5-6-13-20(17)24-14-21(23)22-19-12-7-9-16-8-3-4-11-18(16)19/h3-6,8,10-11,13,15,19H,7,9,12,14H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NC2c3ccccc3CCC2
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
- 2
- 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
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.889
- 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 · 22408816