Molecule card · MolClass #49720
24785604
24785604: 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
- 24785604Mitochondrial Fusion · compound_name
- MolClass ID
- 49720
- InChIKey
- MBBXYEPIGVZHCE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=C(C)N=C1N(C(=O)C=C(C(=O)OC)S1)C3(c2ccc(cc2)OC)
- Standard InChI
- InChI=1S/C20H20N2O6S/c1-5-28-19(25)16-11(2)21-20-22(15(23)10-14(29-20)18(24)27-4)17(16)12-6-8-13(26-3)9-7-12/h6-10,17H,5H2,1-4H3
- Stored Murcko scaffold
- N=1C=CC(c2ccccc2)N3[CH]C=CSC13
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.642
- 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 · 24785604