Molecule card · MolClass #37771
22413824
22413824: 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
- 22413824Mitochondrial Fusion · compound_name
- MolClass ID
- 37771
- InChIKey
- ICXTWHYLFQXBCV-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N3CN(Cc2c1CCCCc1sc23)C4CC(C)(C)NC(C)(C)C4
- Standard InChI
- InChI=1S/C21H33N3OS/c1-14(25)24-13-23(15-10-20(2,3)22-21(4,5)11-15)12-17-16-8-6-7-9-18(16)26-19(17)24/h15,22H,6-13H2,1-5H3
- Stored Murcko scaffold
- [N]1c2sc3c(c2CN(C1)C4CCNCC4)CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.573 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.272
- 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 · 22413824