Molecule card · MolClass #41842
22412370
22412370: 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
- 22412370Mitochondrial Fusion · compound_name
- MolClass ID
- 41842
- InChIKey
- YVEXVFVRGDSMHQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)n2nc3c(nnc(C)c3(c2(C)))SCCN4CCCC4
- Standard InChI
- InChI=1S/C21H27N5OS/c1-4-27-18-9-7-17(8-10-18)26-16(3)19-15(2)22-23-21(20(19)24-26)28-14-13-25-11-5-6-12-25/h7-10H,4-6,11-14H2,1-3H3
- Stored Murcko scaffold
- n1nc(SCCN2CCCC2)c3nn(cc3c1)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.763
- 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 · 22412370