Molecule card · MolClass #46184
845817
845817: 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
- 845817Mitochondrial Fusion · compound_name
- MolClass ID
- 46184
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(c1ccccc1)c2ccc3[nH]cnc3(c2)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c2ccc([CH]c3ccccc3)cc12
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.
- Mebendazole#1490
- 134785-76-5#7637
- 31431-39-7#7864
- 31430-15-6#8415
- COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1#155846
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.871
- 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 · 845817