Molecule card · MolClass #44775
14722070
14722070: 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
- 14722070Mitochondrial Fusion · compound_name
- MolClass ID
- 44775
- InChIKey
- QYWFLONRDXICJI-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C(=O)NC1CCCC1)N(C(=O)Cn2nnc(n2)c3cccs3)c4cnc5ccccc5(c4)
- Standard InChI
- InChI=1S/C25H27N7O2S/c1-2-21(25(34)27-18-9-4-5-10-18)32(19-14-17-8-3-6-11-20(17)26-15-19)23(33)16-31-29-24(28-30-31)22-12-7-13-35-22/h3,6-8,11-15,18,21H,2,4-5,9-10,16H2,1H3,(H,27,34)
- Stored Murcko scaffold
- n1nn(nc1-c2sccc2)C[CH]N(c3cnc4ccccc4c3)C[CH]NC5CCCC5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.595 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.638
- 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 · 14722070