Molecule card · MolClass #42922
17386868
17386868: 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
- 17386868Mitochondrial Fusion · compound_name
- MolClass ID
- 42922
- InChIKey
- WKVAMCXOUMATMX-UBKPWBPPSA-N
- Canonical SMILES
- COc1nn(cc1[N+](=O)[O-])C(C)C(=O)NN=Cc2ccc(c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C14H13Cl2N5O4/c1-8(20-7-12(21(23)24)14(19-20)25-2)13(22)18-17-6-9-3-4-10(15)11(16)5-9/h3-8H,1-2H3,(H,18,22)/b17-6+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]Cn2nccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.191 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.563
- 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 · 17386868