Molecule card · MolClass #44874
864204
864204: 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
- 864204Mitochondrial Fusion · compound_name
- MolClass ID
- 44874
- InChIKey
- SIJCKKFBAXSRGD-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSc4nnc3c5c1CC(C)(C)OCc1sc5(nc(n2nc(C)cc2(C))n34)
- Standard InChI
- InChI=1S/C20H22N6O3S2/c1-10-6-11(2)26(24-10)18-21-17-15(12-7-20(3,4)29-8-13(12)31-17)16-22-23-19(25(16)18)30-9-14(27)28-5/h6H,7-9H2,1-5H3
- Stored Murcko scaffold
- n1nc2c3c(nc(-n4nccc4)n2c1)sc5c3CCOC5
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
- 7
- 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
- 149.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.56 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.281
- 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 · 864204