Molecule card · MolClass #42921
24790418
24790418: 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
- 24790418Mitochondrial Fusion · compound_name
- MolClass ID
- 42921
- InChIKey
- IIDHAYCIVBAIKQ-NTEUORMPSA-N
- Canonical SMILES
- CC(NC(=O)C(=Cc1ccco1)NC(=O)c2ccccc2Br)C(=O)O
- Standard InChI
- InChI=1S/C17H15BrN2O5/c1-10(17(23)24)19-16(22)14(9-11-5-4-8-25-11)20-15(21)12-6-2-3-7-13(12)18/h2-10H,1H3,(H,19,22)(H,20,21)(H,23,24)/b14-9+
- Stored Murcko scaffold
- o1cccc1C=CN[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.235
- 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 · 24790418