Molecule card · MolClass #50916
17415704
17415704: 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
- 17415704Mitochondrial Fusion · compound_name
- MolClass ID
- 50916
- InChIKey
- FDWQHONUMWVKJA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1Cl)Cl)NCCC2=CCCCC2
- Standard InChI
- InChI=1S/C16H19Cl2NO2/c17-13-6-7-15(14(18)10-13)21-11-16(20)19-9-8-12-4-2-1-3-5-12/h4,6-7,10H,1-3,5,8-9,11H2,(H,19,20)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NCCC2=CCCCC2
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
- 2
- 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
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.511
- 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 · 17415704