Molecule card · MolClass #44247
4242172
4242172: 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
- 4242172Mitochondrial Fusion · compound_name
- MolClass ID
- 44247
- InChIKey
- JEJOBHANOSSWJS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nccc2nc(O)c(cc12)C(=O)NCCCN(C)C3CCCCC3
- Standard InChI
- InChI=1S/C20H28N4O2/c1-14-16-13-17(20(26)23-18(16)9-11-21-14)19(25)22-10-6-12-24(2)15-7-4-3-5-8-15/h9,11,13,15H,3-8,10,12H2,1-2H3,(H,22,25)(H,23,26)
- Stored Murcko scaffold
- n1ccc2ncc([CH]NCCCNC3CCCCC3)cc2c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.812
- 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 · 4242172