Molecule card · MolClass #39113
17388636
17388636: 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
- 17388636Mitochondrial Fusion · compound_name
- MolClass ID
- 39113
- InChIKey
- WDJHPOCKXSTVQW-UHFFFAOYSA-N
- Canonical SMILES
- CC=3N=C1c4ccccc4(C(O)=C1C(c2cccc(c2)Br)C=3[N+](=O)[O-])
- Standard InChI
- InChI=1S/C19H13BrN2O3/c1-10-18(22(24)25)15(11-5-4-6-12(20)9-11)16-17(21-10)13-7-2-3-8-14(13)19(16)23/h2-9,15,23H,1H3
- Stored Murcko scaffold
- N=1C=CC(c2ccccc2)C3=Cc4ccccc4C13
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.656
- 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 · 17388636