Molecule card · MolClass #49140
24822045
24822045: 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
- 24822045Mitochondrial Fusion · compound_name
- MolClass ID
- 49140
- InChIKey
- YRJXOJKDEJXLQC-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)C=3C(=O)CCC(c1cccc(c1)Oc2ccccc2)C=3(O)
- Standard InChI
- InChI=1S/C21H20O4/c1-2-18(22)20-19(23)12-11-17(21(20)24)14-7-6-10-16(13-14)25-15-8-4-3-5-9-15/h3-10,13,17,24H,2,11-12H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)c2cccc(c2)C3C=C[CH]CC3
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.
- 24822277#49138
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.629
- 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 · 24822045