Molecule card · MolClass #48566
857750
857750: 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
- 857750Mitochondrial Fusion · compound_name
- MolClass ID
- 48566
- InChIKey
- BAVQOGSYTRLPHA-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(O)=CC(=O)N=C1SCC(=O)NC(C)(C)C
- Standard InChI
- InChI=1S/C11H17N3O3S/c1-11(2,3)13-8(16)6-18-10-12-7(15)5-9(17)14(10)4/h5,17H,6H2,1-4H3,(H,13,16)
- Stored Murcko scaffold
- N=1[CH]C=CNC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.684
- 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 · 857750