Molecule card · MolClass #41097
4247631
4247631: 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
- 4247631Mitochondrial Fusion · compound_name
- MolClass ID
- 41097
- InChIKey
- DSHUVWRTVUJSDC-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCCCC1C3(O)(C(=O)Nc2ccc(cc23)Br)
- Standard InChI
- InChI=1S/C15H16BrNO3/c16-9-6-7-12-11(8-9)15(20,14(19)17-12)10-4-2-1-3-5-13(10)18/h6-8,10,20H,1-5H2,(H,17,19)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2C3[CH]CCCCC3
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.
- 7975897#39950
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.688
- 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 · 4247631