Molecule card · MolClass #49841
24708094
24708094: 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
- 24708094Mitochondrial Fusion · compound_name
- MolClass ID
- 49841
- InChIKey
- RIHPJAMHMFMAPP-WCYYRZDKSA-N
- Canonical SMILES
- COc4ccc(CNC(=O)C(C)C1CC1(C)C(NC(=O)OCc2ccccc2)c3ccccc3)cc4(OC)
- Standard InChI
- InChI=1S/C31H36N2O5/c1-21(29(34)32-19-23-15-16-26(36-3)27(17-23)37-4)25-18-31(25,2)28(24-13-9-6-10-14-24)33-30(35)38-20-22-11-7-5-8-12-22/h5-17,21,25,28H,18-20H2,1-4H3,(H,32,34)(H,33,35)/t21-,25+,28+,31-/m1/s1
- Stored Murcko scaffold
- O([CH]NC(c1ccccc1)C2CC2C[CH]NCc3ccccc3)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 516.629 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.306
- 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 · 24708094