Molecule card · MolClass #50293
17517440
17517440: 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
- 17517440Mitochondrial Fusion · compound_name
- MolClass ID
- 50293
- InChIKey
- NNJQYUPJPSFQFX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1cc(ccc1[N+](=O)[O-])Cl)NCc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C16H11Cl3N2O5/c17-10-3-4-14(21(24)25)12(5-10)16(23)26-8-15(22)20-7-9-1-2-11(18)6-13(9)19/h1-6H,7-8H2,(H,20,22)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]NCc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.628 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.598
- 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 · 17517440