Molecule card · MolClass #50686
17504508
17504508: 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
- 17504508Mitochondrial Fusion · compound_name
- MolClass ID
- 50686
- InChIKey
- OQZYISVFELIZLC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc1ccc2cc(ccc2(c1))Br)N3CCCCCC3
- Standard InChI
- InChI=1S/C17H18BrNO2/c18-15-7-5-14-12-16(8-6-13(14)11-15)21-17(20)19-9-3-1-2-4-10-19/h5-8,11-12H,1-4,9-10H2
- Stored Murcko scaffold
- O([CH]N1CCCCCC1)c2ccc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.875
- 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 · 17504508