Molecule card · MolClass #50146
22405945
22405945: 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
- 22405945Mitochondrial Fusion · compound_name
- MolClass ID
- 50146
- InChIKey
- KOYUZFMWARFTBP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)OC(=O)CCN4c2ccccc2Sc3ccccc34
- Standard InChI
- InChI=1S/C23H19NO4S/c1-27-23(26)16-10-12-17(13-11-16)28-22(25)14-15-24-18-6-2-4-8-20(18)29-21-9-5-3-7-19(21)24/h2-13H,14-15H2,1H3
- Stored Murcko scaffold
- O([CH]CCN1c2ccccc2Sc3ccccc31)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.
- 22408319#50044
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.453
- 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 · 22405945