Molecule card · MolClass #47866
17431994
17431994: 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
- 17431994Mitochondrial Fusion · compound_name
- MolClass ID
- 47866
- InChIKey
- SMLFVHZWGKWRSD-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc2c(nc1CCCCCc1c2(C(=O)O))c(c3)Br
- Standard InChI
- InChI=1S/C16H16BrNO2/c1-9-7-11-14(16(19)20)10-5-3-2-4-6-13(10)18-15(11)12(17)8-9/h7-8H,2-6H2,1H3,(H,19,20)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.462
- 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 · 17431994