Molecule card · MolClass #52302
864592
864592: 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
- 864592Mitochondrial Fusion · compound_name
- MolClass ID
- 52302
- InChIKey
- CYOPLQABVCARIV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c3nc(c4c2CCCCc2sc4(n3))SCC(=O)N5CCCC5
- Standard InChI
- InChI=1S/C21H25N5OS2/c1-13-11-14(2)26(24-13)21-22-19(28-12-17(27)25-9-5-6-10-25)18-15-7-3-4-8-16(15)29-20(18)23-21/h11H,3-10,12H2,1-2H3
- Stored Murcko scaffold
- n1c(nc(SC[CH]N2CCCC2)c3c1sc4c3CCCC4)-n5nccc5
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
- 117.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.589 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.87
- 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 · 864592