Molecule card · MolClass #44453
17513712
17513712: 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
- 17513712Mitochondrial Fusion · compound_name
- MolClass ID
- 44453
- InChIKey
- LIUBAVMJGQQBHF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc3nc1ccccc1[n+]([O-])c3(C(=O)c2ccccc2))c4cccs4
- Standard InChI
- InChI=1S/C21H14N2O4S/c24-20(14-7-2-1-3-8-14)19-16(13-27-21(25)18-11-6-12-28-18)22-15-9-4-5-10-17(15)23(19)26/h1-12H,13H2
- Stored Murcko scaffold
- n1c2ccccc2[nH+]c([CH]c3ccccc3)c1CO[CH]c4sccc4
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.
- 17505690#44856
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.396
- 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 · 17513712