Molecule card · MolClass #41066
843903
843903: 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
- 843903Mitochondrial Fusion · compound_name
- MolClass ID
- 41066
- InChIKey
- VBEFKKAUPMBZSB-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)OC(=O)n1ccc(n1)C(=O)Nc2nccs2
- Standard InChI
- InChI=1S/C12H14N4O3S/c1-3-8(2)19-12(18)16-6-4-9(15-16)10(17)14-11-13-5-7-20-11/h4-8H,3H2,1-2H3,(H,13,14,17)
- Stored Murcko scaffold
- [N]1N=C(C=C1)[CH]Nc2nccs2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.232
- 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 · 843903