Molecule card · MolClass #42594
857908
857908: 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
- 857908Mitochondrial Fusion · compound_name
- MolClass ID
- 42594
- InChIKey
- XRHROZYFZTVLHM-UHFFFAOYSA-N
- Canonical SMILES
- Oc2c4nc1ccc(F)cc1c4(ncn2C3CCCCC3)
- Standard InChI
- InChI=1S/C16H16FN3O/c17-10-6-7-13-12(8-10)14-15(19-13)16(21)20(9-18-14)11-4-2-1-3-5-11/h6-9,11,21H,1-5H2
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)C4CCCCC4
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.
- 857239#41179
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.939
- 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 · 857908