Molecule card · MolClass #46642
24791098
24791098: 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
- 24791098Mitochondrial Fusion · compound_name
- MolClass ID
- 46642
- InChIKey
- BLERWXHSFNXEFY-UHFFFAOYSA-N
- Canonical SMILES
- COCCNc3nnnc4c2c1CCCCc1c(nc2sc34)N5CCOCC5
- Standard InChI
- InChI=1S/C19H24N6O2S/c1-26-9-6-20-17-16-15(22-24-23-17)14-12-4-2-3-5-13(12)18(21-19(14)28-16)25-7-10-27-11-8-25/h2-11H2,1H3,(H,20,22,23)
- Stored Murcko scaffold
- n1ncc2sc3nc(c4c(c3c2n1)CCCC4)N5CCOCC5
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.
- 4247251#26318
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.241
- 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 · 24791098