Molecule card · MolClass #52518
844448
844448: 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
- 844448Mitochondrial Fusion · compound_name
- MolClass ID
- 52518
- InChIKey
- DNKIFNPZZCGATF-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCN(C1)CC(=O)Nc2ccc(cc2)S(=O)(=O)NC3CCCCC3
- Standard InChI
- InChI=1S/C20H31N3O3S/c1-16-6-5-13-23(14-16)15-20(24)21-17-9-11-19(12-10-17)27(25,26)22-18-7-3-2-4-8-18/h9-12,16,18,22H,2-8,13-15H2,1H3,(H,21,24)
- Stored Murcko scaffold
- S(NC1CCCCC1)c2ccc(cc2)N[CH]CN3CCCCC3
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
- 86.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.639
- 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 · 844448