Molecule card · MolClass #40906
17413045
17413045: 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
- 17413045Mitochondrial Fusion · compound_name
- MolClass ID
- 40906
- InChIKey
- BPWDRHYDVKYRHL-VGOFMYFVSA-N
- Canonical SMILES
- Cc1c(cccc1[N+](=O)[O-])N=Cc2ccc(Br)s2
- Standard InChI
- InChI=1S/C12H9BrN2O2S/c1-8-10(3-2-4-11(8)15(16)17)14-7-9-5-6-12(13)18-9/h2-7H,1H3/b14-7+
- Stored Murcko scaffold
- N(=Cc1sccc1)c2ccccc2
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.
- 24822160#27713
- 22415015#41893
- 22415096#43527
- 22405069#46292
- Cc1ccsc1C=Nc1ccc(Br)cc1C(O)=O#152216
- Cc1ccc(cc1Cl)N=Cc1sccc1#154699
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 83.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.182 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.979
- 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 · 17413045