Molecule card · MolClass #50777
17433822
17433822: 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
- 17433822Mitochondrial Fusion · compound_name
- MolClass ID
- 50777
- InChIKey
- YFGYUHBGUJOOLX-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(ccc3(OCC(=O)N1CCCN(CC1)C(=O)COc2ccc(cc2(C))Cl))Cl
- Standard InChI
- InChI=1S/C23H26Cl2N2O4/c1-16-12-18(24)4-6-20(16)30-14-22(28)26-8-3-9-27(11-10-26)23(29)15-31-21-7-5-19(25)13-17(21)2/h4-7,12-13H,3,8-11,14-15H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]N2CCN([CH]COc3ccccc3)CCC2
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.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.136
- 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 · 17433822