Molecule card · MolClass #52282
3711644
3711644: 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
- 3711644Mitochondrial Fusion · compound_name
- MolClass ID
- 52282
- InChIKey
- OHFMLRVCECJTIJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)n2nnnc2SCC(=O)N3CCc4ccccc4(C3)
- Standard InChI
- InChI=1S/C20H21N5OS/c1-14-7-8-18(15(2)11-14)25-20(21-22-23-25)27-13-19(26)24-10-9-16-5-3-4-6-17(16)12-24/h3-8,11H,9-10,12-13H2,1-2H3
- Stored Murcko scaffold
- n1nc(SC[CH]N2Cc3ccccc3CC2)n(n1)-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.796
- 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 · 3711644