Molecule card · MolClass #50439
17512466
17512466: 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
- 17512466Mitochondrial Fusion · compound_name
- MolClass ID
- 50439
- InChIKey
- HYXQWTHANXPQHU-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc1ccc(cc1[N+](=O)[O-])c2csc(N)n2
- Standard InChI
- InChI=1S/C12H13N3O3S/c1-2-5-18-11-4-3-8(6-10(11)15(16)17)9-7-19-12(13)14-9/h3-4,6-7H,2,5H2,1H3,(H2,13,14)
- Stored Murcko scaffold
- n1cscc1-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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.629
- 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 · 17512466