Molecule card · MolClass #42592
17511872
17511872: 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
- 17511872Mitochondrial Fusion · compound_name
- MolClass ID
- 42592
- InChIKey
- MHGFFQWYSIWRBT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(NC(=O)c1ccccc1)N(C)C(=S)S2
- Standard InChI
- InChI=1S/C14H14N2O3S2/c1-3-19-13(18)10-11(16(2)14(20)21-10)15-12(17)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,15,17)
- Stored Murcko scaffold
- n1cscc1N[CH]c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.269
- 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 · 17511872