Molecule card · MolClass #38182
24811189
24811189: 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
- 24811189Mitochondrial Fusion · compound_name
- MolClass ID
- 38182
- InChIKey
- XPEFDOYPFSNZHM-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)C(C(=C2NCCN2)[N+](=O)[O-])=C(Cl)Cl
- Standard InChI
- InChI=1S/C14H16Cl2N4O2/c1-19(9-10-5-3-2-4-6-10)11(13(15)16)12(20(21)22)14-17-7-8-18-14/h2-6,17-18H,7-9H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]C=C2NCCN2
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.
- 24822747#33869
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.025
- 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 · 24811189