Molecule card · MolClass #43794
14738688
14738688: 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
- 14738688Mitochondrial Fusion · compound_name
- MolClass ID
- 43794
- InChIKey
- SFMIBDLUKQOUBU-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(nn1S(=O)(=O)c2ccc(cc2)Br)c3ccccc3
- Standard InChI
- InChI=1S/C15H12BrN3O2S/c16-12-6-8-13(9-7-12)22(20,21)19-15(17)10-14(18-19)11-4-2-1-3-5-11/h1-10H,17H2
- Stored Murcko scaffold
- n1c(ccn1Sc2ccccc2)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.833
- 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 · 14738688