Molecule card · MolClass #43222
24707995
24707995: 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
- 24707995Mitochondrial Fusion · compound_name
- MolClass ID
- 43222
- InChIKey
- ZRLYQEPJZMJGRU-STWLZBDKSA-N
- Canonical SMILES
- COC(=O)C2CC3(C=CC(=O)CC3(N2(C(=O)OCc1ccccc1)))(OC(=O)c4ccccc4)
- Standard InChI
- InChI=1S/C25H23NO7/c1-31-23(29)20-15-25(33-22(28)18-10-6-3-7-11-18)13-12-19(27)14-21(25)26(20)24(30)32-16-17-8-4-2-5-9-17/h2-13,20-21H,14-16H2,1H3/t20-,21-,25+/m0/s1
- Stored Murcko scaffold
- O([CH]N1CCC2(O[CH]c3ccccc3)C=C[CH]CC12)Cc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.131
- 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 · 24707995