Molecule card · MolClass #48548
4248644
4248644: 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
- 4248644Mitochondrial Fusion · compound_name
- MolClass ID
- 48548
- InChIKey
- LUXCSVBWRJAUNW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCn1cccc1)N3CCc2ccccc23
- Standard InChI
- InChI=1S/C15H16N2O/c18-15(8-11-16-9-3-4-10-16)17-12-7-13-5-1-2-6-14(13)17/h1-6,9-10H,7-8,11-12H2
- Stored Murcko scaffold
- c1ccc2c(c1)N([CH]CCn3cccc3)CC2
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
- 2
- 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
- 25.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.007
- 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 · 4248644