Molecule card · MolClass #49972
22410289
22410289: 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
- 22410289Mitochondrial Fusion · compound_name
- MolClass ID
- 49972
- InChIKey
- KISHFVQLNLQBFZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CNC(=O)c3oc1ccccc1c3(COc2ccccc2)
- Standard InChI
- InChI=1S/C20H21NO3/c1-14(2)12-21-20(22)19-17(13-23-15-8-4-3-5-9-15)16-10-6-7-11-18(16)24-19/h3-11,14H,12-13H2,1-2H3,(H,21,22)
- Stored Murcko scaffold
- o1cc(c2ccccc12)COc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.141
- 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 · 22410289