Molecule card · MolClass #51241
17387214
17387214: 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
- 17387214Mitochondrial Fusion · compound_name
- MolClass ID
- 51241
- InChIKey
- BSSWXQFZJMDZJP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(NNc1ccc(cc1)[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C16H11ClF6N4O3/c17-10-3-1-9(2-4-10)13(28)24-14(15(18,19)20,16(21,22)23)26-25-11-5-7-12(8-6-11)27(29)30/h1-8,25-26H,(H,24,28)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCNNc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.728 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.899
- 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 · 17387214