Molecule card · MolClass #45765
17509018
17509018: 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
- 17509018Mitochondrial Fusion · compound_name
- MolClass ID
- 45765
- InChIKey
- VXOZEHBONIJFQO-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(C(C=C(Cl)Cl)C2(C(=O)Nc1ccc(cc1)[N+](=O)[O-]))
- Standard InChI
- InChI=1S/C14H14Cl2N2O3/c1-14(2)10(7-11(15)16)12(14)13(19)17-8-3-5-9(6-4-8)18(20)21/h3-7,10,12H,1-2H3,(H,17,19)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.866
- 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 · 17509018