Molecule card · MolClass #50429
17513549
17513549: 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
- 17513549Mitochondrial Fusion · compound_name
- MolClass ID
- 50429
- InChIKey
- XXCWCLUPLFRNIY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N3N=C(CC3(c1cn(C)c2ccccc12))c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C20H18BrN3O/c1-13(25)24-20(11-18(22-24)14-7-9-15(21)10-8-14)17-12-23(2)19-6-4-3-5-16(17)19/h3-10,12,20H,11H2,1-2H3
- Stored Murcko scaffold
- N=1[N]C(c2c[nH]c3ccccc32)CC1c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.995
- 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 · 17513549