Molecule card · MolClass #47934
7976868
7976868: 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
- 7976868Mitochondrial Fusion · compound_name
- MolClass ID
- 47934
- InChIKey
- VTCOKHMYDNKANP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2ccccc2(NCN1C(=O)CSC1(=O))
- Standard InChI
- InChI=1S/C13H14N2O4S/c1-2-19-12(17)9-5-3-4-6-10(9)14-8-15-11(16)7-20-13(15)18/h3-6,14H,2,7-8H2,1H3
- Stored Murcko scaffold
- S1[CH]N([CH]C1)CNc2ccccc2
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.
- 1578490#17322
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 101.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.818
- 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 · 7976868