Molecule card · MolClass #52501
846184
846184: 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
- 846184Mitochondrial Fusion · compound_name
- MolClass ID
- 52501
- InChIKey
- BYEONQNOJQTMEZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)Nc2nnc(SCC(=O)NCc1cccs1)s2
- Standard InChI
- InChI=1S/C13H16N4O2S3/c1-8(2)11(19)15-12-16-17-13(22-12)21-7-10(18)14-6-9-4-3-5-20-9/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,15,16,19)
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]NCc2sccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.527
- 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 · 846184