Molecule card · MolClass #47510
4246181
4246181: 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
- 4246181Mitochondrial Fusion · compound_name
- MolClass ID
- 47510
- InChIKey
- VLQYOVWZDDQTOD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1c(nc(C)s1)C2CCN(CC2)C(=O)OCC
- Standard InChI
- InChI=1S/C15H22N2O4S/c1-4-20-14(18)13-12(16-10(3)22-13)11-6-8-17(9-7-11)15(19)21-5-2/h11H,4-9H2,1-3H3
- Stored Murcko scaffold
- n1cscc1C2CC[N]CC2
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.
- 4245015#43946
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.429
- 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 · 4246181