Molecule card · MolClass #41308
4258882
4258882: 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
- 4258882Mitochondrial Fusion · compound_name
- MolClass ID
- 41308
- InChIKey
- BQMZNQCXQDCYRT-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cccc3c(C#N)cn(CC(=O)N1CCOCC1)c23
- Standard InChI
- InChI=1S/C17H19N3O2/c1-2-13-4-3-5-15-14(10-18)11-20(17(13)15)12-16(21)19-6-8-22-9-7-19/h3-5,11H,2,6-9,12H2,1H3
- Stored Murcko scaffold
- O1CCN([CH]Cn2ccc3ccccc32)CC1
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.
- 24807699#41725
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
- 58.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.724
- 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 · 4258882