Molecule card · MolClass #48624
22406202
22406202: 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
- 22406202Mitochondrial Fusion · compound_name
- MolClass ID
- 48624
- InChIKey
- LHOHNDVZIVBQOU-UHFFFAOYSA-N
- Canonical SMILES
- CCCN6C(=O)c1ccccc1n2c6(nnc2SCC4=CC(=O)Oc5ccc3ccccc3c45)
- Standard InChI
- InChI=1S/C26H20N4O3S/c1-2-13-29-24(32)19-9-5-6-10-20(19)30-25(29)27-28-26(30)34-15-17-14-22(31)33-21-12-11-16-7-3-4-8-18(16)23(17)21/h3-12,14H,2,13,15H2,1H3
- Stored Murcko scaffold
- n1nc(SCC2=C[CH]Oc3ccc4ccccc4c32)n5c1ncc6ccccc65
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.219
- 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 · 22406202