Molecule card · MolClass #47544
17511044
17511044: 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
- 17511044Mitochondrial Fusion · compound_name
- MolClass ID
- 47544
- InChIKey
- JTPOILAPENLVRK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4cn(c2ccccc2)c3[n+]4(CCS3)
- Standard InChI
- InChI=1S/C18H17N2OS/c1-21-16-9-7-14(8-10-16)17-13-20(15-5-3-2-4-6-15)18-19(17)11-12-22-18/h2-10,13H,11-12H2,1H3/q+1
- Stored Murcko scaffold
- S1c2n(cc(-c3ccccc3)[n+]2CC1)-c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 43.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.446
- 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 · 17511044