Molecule card · MolClass #51913
14721494
14721494: 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
- 14721494Mitochondrial Fusion · compound_name
- MolClass ID
- 51913
- InChIKey
- YOQAQGYFHAHOCG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c4c1CCCCc1sc4(NC(=O)CN2CCN(CC2)C(=O)c3ccco3)
- Standard InChI
- InChI=1S/C22H27N3O5S/c1-2-29-22(28)19-15-6-3-4-8-17(15)31-20(19)23-18(26)14-24-9-11-25(12-10-24)21(27)16-7-5-13-30-16/h5,7,13H,2-4,6,8-12,14H2,1H3,(H,23,26)
- Stored Murcko scaffold
- o1cccc1[CH]N2CCN(C[CH]Nc3sc4c(c3)CCCC4)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.
- 17385627#51298
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.39
- 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 · 14721494