Molecule card · MolClass #48413
4262917
4262917: 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
- 4262917Mitochondrial Fusion · compound_name
- MolClass ID
- 48413
- InChIKey
- VNGPQEYJLZGANB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cccc(F)c1)N2CCN(CC2)C(=O)c3nn4cccnc4(c3Cl)
- Standard InChI
- InChI=1S/C18H15ClFN5O2/c19-14-15(22-25-6-2-5-21-16(14)25)18(27)24-9-7-23(8-10-24)17(26)12-3-1-4-13(20)11-12/h1-6,11H,7-10H2
- Stored Murcko scaffold
- n1cccn2nc(cc12)[CH]N3CCN([CH]c4ccccc4)CC3
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.
- 14729545#35315
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 70.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.796 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.891
- 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 · 4262917