Molecule card · MolClass #48816
4255645
4255645: 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
- 4255645Mitochondrial Fusion · compound_name
- MolClass ID
- 48816
- InChIKey
- CWAXPRVVZNKENS-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c2c(ncn2(CC(O)CNc1ccc(cc1)Br))N(C)C3(=O)
- Standard InChI
- InChI=1S/C16H18BrN5O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)7-18-11-5-3-10(17)4-6-11/h3-6,9,12,18,23H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)CCCNc3ccccc3
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
- 7
- 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
- 90.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.431
- 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 · 4255645