Molecule card · MolClass #47644
846497
846497: 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
- 846497Mitochondrial Fusion · compound_name
- MolClass ID
- 47644
- InChIKey
- LVPALJVOMJSLQI-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)c1ccccc1N(C)C4(c2ccc3OCOc3(c2))
- Standard InChI
- InChI=1S/C17H16N2O3/c1-18-13-6-4-3-5-12(13)17(20)19(2)16(18)11-7-8-14-15(9-11)22-10-21-14/h3-9,16H,10H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2NC1c3ccc4OCOc4c3
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.
- 4246249#42616
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.127
- 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 · 846497