Molecule card · MolClass #37733
24825813
24825813: 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
- 24825813Mitochondrial Fusion · compound_name
- MolClass ID
- 37733
- InChIKey
- IEVRXJNUTFAVLB-GHXNOFRVSA-N
- Canonical SMILES
- CCOC(=O)C=C2N(CC(=O)N1CCOCC1)C(=O)CS2
- Standard InChI
- InChI=1S/C13H18N2O5S/c1-2-20-13(18)7-12-15(11(17)9-21-12)8-10(16)14-3-5-19-6-4-14/h7H,2-6,8-9H2,1H3/b12-7-
- Stored Murcko scaffold
- O1CCN([CH]CN2[CH]SC[CH]2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 101.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.716
- 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 · 24825813