Molecule card · MolClass #37821
864254
864254: 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
- 864254Mitochondrial Fusion · compound_name
- MolClass ID
- 37821
- InChIKey
- GBFNEWBJMDOWAA-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c4nc1cccc(c1c4(ncn3(CCN2CCCCC2)))Cl
- Standard InChI
- InChI=1S/C17H19ClN4O/c18-12-5-4-6-13-14(12)15-16(20-13)17(23)22(11-19-15)10-9-21-7-2-1-3-8-21/h4-6,11,23H,1-3,7-10H2
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)CCN4CCCCC4
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.
- 863814#40419
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.813 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.452
- 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 · 864254