Molecule card · MolClass #44865
22411727
22411727: 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
- 22411727Mitochondrial Fusion · compound_name
- MolClass ID
- 44865
- InChIKey
- BYBZEJVMDIQQLG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN(C(C)c2(cc1(OC)))C(=O)c5cc4COc3cccc(C)c3c4s5
- Standard InChI
- InChI=1S/C25H25NO4S/c1-14-6-5-7-19-23(14)24-17(13-30-19)11-22(31-24)25(27)26-9-8-16-10-20(28-3)21(29-4)12-18(16)15(26)2/h5-7,10-12,15H,8-9,13H2,1-4H3
- Stored Murcko scaffold
- O1c2ccccc2-c3sc(cc3C1)[CH]N4Cc5ccccc5CC4
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.
- 22411728#46800
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.327
- 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 · 22411727