Molecule card · MolClass #43421
860509
860509: 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
- 860509Mitochondrial Fusion · compound_name
- MolClass ID
- 43421
- InChIKey
- VOYIKNKCDBBBND-HEHNFIMWSA-N
- Canonical SMILES
- N#CC(C(=O)NCc1ccccc1)=C3N(c2ccccc2)C(=O)C(CCO)S3
- Standard InChI
- InChI=1S/C21H19N3O3S/c22-13-17(19(26)23-14-15-7-3-1-4-8-15)21-24(16-9-5-2-6-10-16)20(27)18(28-21)11-12-25/h1-10,18,25H,11-12,14H2,(H,23,26)/b21-17+
- Stored Murcko scaffold
- S1C(=C[CH]NCc2ccccc2)N([CH]C1)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.852
- 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 · 860509