Molecule card · MolClass #39778
24819070
24819070: 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
- 24819070Mitochondrial Fusion · compound_name
- MolClass ID
- 39778
- InChIKey
- ZEFFCQQIRORBPU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)n3cccc3(C(=O)C(=O)N2CCOCC2)
- Standard InChI
- InChI=1S/C16H16N2O5S/c1-22-16(21)14-12(4-10-24-14)18-5-2-3-11(18)13(19)15(20)17-6-8-23-9-7-17/h2-5,10H,6-9H2,1H3
- Stored Murcko scaffold
- O1CCN([CH][CH]c2cccn2-c3cscc3)CC1
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.
- 14729181#27816
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.786
- 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 · 24819070