Molecule card · MolClass #44619
17412542
17412542: 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
- 17412542Mitochondrial Fusion · compound_name
- MolClass ID
- 44619
- InChIKey
- MAYWDASSIJUSEB-LUAWRHEFSA-N
- Canonical SMILES
- C=CCNC(=O)C(=Cc1ccco1)NC(=O)c2ccc(o2)Br
- Standard InChI
- InChI=1S/C15H13BrN2O4/c1-2-7-17-14(19)11(9-10-4-3-8-21-10)18-15(20)12-5-6-13(16)22-12/h2-6,8-9H,1,7H2,(H,17,19)(H,18,20)/b11-9-
- Stored Murcko scaffold
- o1cccc1C=CN[CH]c2occc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.818
- 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 · 17412542