Molecule card · MolClass #47476
4246141
4246141: 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
- 4246141Mitochondrial Fusion · compound_name
- MolClass ID
- 47476
- InChIKey
- KRNMUMVLRVSPQF-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(C)cc2(C(=O)C1CC(C(=O)O)C(C)(C)C1(C))
- Standard InChI
- InChI=1S/C18H24O4/c1-10-6-7-15(22-5)13(8-10)16(19)12-9-14(17(20)21)18(3,4)11(12)2/h6-8,11-12,14H,9H2,1-5H3,(H,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C2CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.847
- 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 · 4246141