Molecule card · MolClass #45252
3711116
3711116: 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
- 3711116Mitochondrial Fusion · compound_name
- MolClass ID
- 45252
- InChIKey
- MEGVICCWCHRLMW-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc(nc1)Sc3nnc2ccccn23)N4CCOCC4
- Standard InChI
- InChI=1S/C15H15N5O3S2/c21-25(22,19-7-9-23-10-8-19)12-4-5-14(16-11-12)24-15-18-17-13-3-1-2-6-20(13)15/h1-6,11H,7-10H2
- Stored Murcko scaffold
- n1nc2ccccn2c1Sc3ncc(SN4CCOCC4)cc3
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
- 7
- 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
- 123.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.505
- 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 · 3711116