Molecule card · MolClass #44339
4241461
4241461: 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
- 4241461Mitochondrial Fusion · compound_name
- MolClass ID
- 44339
- InChIKey
- SOABXNVIYMJKGZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C3CC(Nc2ncnn23)c4cccs4
- Standard InChI
- InChI=1S/C16H16N4OS/c1-21-12-5-2-4-11(8-12)14-9-13(15-6-3-7-22-15)19-16-17-10-18-20(14)16/h2-8,10,13-14H,9H2,1H3,(H,17,18,19)
- Stored Murcko scaffold
- n1cnn2c1NC(c3sccc3)CC2c4ccccc4
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.
- 4250931#31935
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.693
- 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 · 4241461