Molecule card · MolClass #42619
863463
863463: 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
- 863463Mitochondrial Fusion · compound_name
- MolClass ID
- 42619
- InChIKey
- KRWCRLSHEPHBQC-UHFFFAOYSA-N
- Canonical SMILES
- CCCC1C(NC(CC1(C)(O))c2ccco2)c3ccco3
- Standard InChI
- InChI=1S/C17H23NO3/c1-3-6-12-16(15-8-5-10-21-15)18-13(11-17(12,2)19)14-7-4-9-20-14/h4-5,7-10,12-13,16,18-19H,3,6,11H2,1-2H3
- Stored Murcko scaffold
- o1cccc1C2NC(c3occc3)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.
- 14743026#27624
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.53
- 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 · 863463