Molecule card · MolClass #43487
4244191
4244191: 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
- 4244191Mitochondrial Fusion · compound_name
- MolClass ID
- 43487
- InChIKey
- JRCKWLKILBEJSL-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=C(NCc1ccco1)NC(=O)N2c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C15H12BrN3O3/c16-10-3-5-11(6-4-10)19-14(20)8-13(18-15(19)21)17-9-12-2-1-7-22-12/h1-8,17H,9H2,(H,18,21)
- Stored Murcko scaffold
- o1cccc1CNC2=C[CH]N([CH]N2)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.178 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.176
- 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 · 4244191