Molecule card · MolClass #52392
858928
858928: 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
- 858928Mitochondrial Fusion · compound_name
- MolClass ID
- 52392
- InChIKey
- YMVAKWSISAHGDV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(C)N=C1N(C(=O)CCS1)C2c3c(C)ccs3
- Standard InChI
- InChI=1S/C16H18N2O3S2/c1-4-21-15(20)12-10(3)17-16-18(11(19)6-8-23-16)13(12)14-9(2)5-7-22-14/h5,7,13H,4,6,8H2,1-3H3
- Stored Murcko scaffold
- N=1C=CC(c2sccc2)N3[CH]CCSC13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.154
- 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 · 858928