Molecule card · MolClass #51143
17407844
17407844: 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
- 17407844Mitochondrial Fusion · compound_name
- MolClass ID
- 51143
- InChIKey
- CGBMDOWIXYSXSD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CCN(Cc2cc3cc(C)cc(C)c3(nc2Cl))C(=O)C4CC4
- Standard InChI
- InChI=1S/C25H27ClN2O2/c1-16-12-17(2)23-20(13-16)14-21(24(26)27-23)15-28(25(29)19-6-7-19)11-10-18-4-8-22(30-3)9-5-18/h4-5,8-9,12-14,19H,6-7,10-11,15H2,1-3H3
- Stored Murcko scaffold
- n1cc(cc2ccccc12)CN([CH]C3CC3)CCc4ccccc4
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
- 3
- 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
- 42.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.948 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.028
- 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 · 17407844