Molecule card · MolClass #38561
14729010
14729010: 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
- 14729010Mitochondrial Fusion · compound_name
- MolClass ID
- 38561
- InChIKey
- OESLYPLYPBHMLP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(N)N3C(=O)C(C)SC3(=C(C(=O)OC)C2(c1cccc(c1)OC))
- Standard InChI
- InChI=1S/C20H22N2O6S/c1-5-28-20(25)14-13(11-7-6-8-12(9-11)26-3)15(19(24)27-4)18-22(16(14)21)17(23)10(2)29-18/h6-10,13H,5,21H2,1-4H3
- Stored Murcko scaffold
- S1C2=CC(C=CN2[CH]C1)c3ccccc3
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.
- ZINC03770022#23782
- 4256082#39032
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.138
- 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 · 14729010