Molecule card · MolClass #42630
4264785
4264785: 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
- 4264785Mitochondrial Fusion · compound_name
- MolClass ID
- 42630
- InChIKey
- WHYTXTOVMXXBCR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)C(=O)CCC2COc3ccccc3(O2)
- Standard InChI
- InChI=1S/C16H18N2O3/c1-11-9-12(2)18(17-11)16(19)8-7-13-10-20-14-5-3-4-6-15(14)21-13/h3-6,9,13H,7-8,10H2,1-2H3
- Stored Murcko scaffold
- n1cccn1[CH]CCC2Oc3ccccc3OC2
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
- 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
- 53.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.165
- 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 · 4264785