Molecule card · MolClass #52380
859878
859878: 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
- 859878Mitochondrial Fusion · compound_name
- MolClass ID
- 52380
- InChIKey
- ZXXAJGZLPMDZCP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(cc1)c2nnc(o2)c3ccccc3)N4CCCCCC4
- Standard InChI
- InChI=1S/C21H21N3O2/c25-21(24-14-6-1-2-7-15-24)18-12-10-17(11-13-18)20-23-22-19(26-20)16-8-4-3-5-9-16/h3-5,8-13H,1-2,6-7,14-15H2
- Stored Murcko scaffold
- n1nc(oc1-c2ccccc2)-c3ccc(cc3)[CH]N4CCCCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.614
- 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 · 859878