Molecule card · MolClass #41686
3712876
3712876: 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
- 3712876Mitochondrial Fusion · compound_name
- MolClass ID
- 41686
- InChIKey
- IQGYVUBRCDAZPK-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1cccc(c1)c2nc3c4ccccc4(Cn3(n2)))N5CCCC5
- Standard InChI
- InChI=1S/C19H18N4O2S/c24-26(25,22-10-3-4-11-22)16-8-5-7-14(12-16)18-20-19-17-9-2-1-6-15(17)13-23(19)21-18/h1-2,5-9,12H,3-4,10-11,13H2
- Stored Murcko scaffold
- n1c(nn2c1-c3ccccc3C2)-c4cccc(SN5CCCC5)c4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.239
- 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 · 3712876