Molecule card · MolClass #46633
24800808
24800808: 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
- 24800808Mitochondrial Fusion · compound_name
- MolClass ID
- 46633
- InChIKey
- RGHIGPITBYXVEY-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cc(CCN(C)C(=O)CCc2nnc(CCCc1ccccc1)o2)cn3
- Standard InChI
- InChI=1S/C21H27N5O2/c1-25(14-13-18-15-22-26(2)16-18)21(27)12-11-20-24-23-19(28-20)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9-14H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1CC[CH][N]CCc2cn[nH]c2)CCCc3ccccc3
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.378
- 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 · 24800808