Molecule card · MolClass #50389
17513774
17513774: 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
- 17513774Mitochondrial Fusion · compound_name
- MolClass ID
- 50389
- InChIKey
- IVDBCHMLCONBKZ-UHFFFAOYSA-N
- Canonical SMILES
- N=C(NOC(=O)c2cccc1ccccc12)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C18H13BrN2O2/c19-14-10-8-13(9-11-14)17(20)21-23-18(22)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,20,21)
- Stored Murcko scaffold
- O([CH]c1cccc2ccccc12)N[CH]c3ccccc3
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
- 2
- 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
- 62.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.009
- 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 · 17513774