Molecule card · MolClass #49062
24827100
24827100: 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
- 24827100Mitochondrial Fusion · compound_name
- MolClass ID
- 49062
- InChIKey
- DUMPDWUMEYXLDE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)NC(=O)COC(=O)Cc2ccc(cc2)Br
- Standard InChI
- InChI=1S/C18H18BrNO5/c1-23-14-7-8-16(24-2)15(10-14)20-17(21)11-25-18(22)9-12-3-5-13(19)6-4-12/h3-8,10H,9,11H2,1-2H3,(H,20,21)
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C[CH]Nc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.136
- 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 · 24827100