Molecule card · MolClass #51317
16953426
16953426: 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
- 16953426Mitochondrial Fusion · compound_name
- MolClass ID
- 51317
- InChIKey
- MJTDEIRBPMZZFK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)Cc1ccc(cc1)Br)NC34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C20H24BrNO3/c21-17-3-1-13(2-4-17)8-19(24)25-12-18(23)22-20-9-14-5-15(10-20)7-16(6-14)11-20/h1-4,14-16H,5-12H2,(H,22,23)
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C[CH]NC23CC4CC(CC(C4)C2)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.618
- 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 · 16953426