Molecule card · MolClass #39616
859926
859926: 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
- 859926Mitochondrial Fusion · compound_name
- MolClass ID
- 39616
- InChIKey
- HRIJKLAHYFFWJZ-HFEXRDJISA-N
- Canonical SMILES
- ON=C3C1CCN(CC1)C3(=Cc2ccccc2)
- Standard InChI
- InChI=1S/C14H16N2O/c17-15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,10,12,17H,6-9H2/b13-10+,15-14+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]C3CCN2CC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.064
- 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 · 859926