Molecule card · MolClass #46008
24790244
24790244: 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
- 24790244Mitochondrial Fusion · compound_name
- MolClass ID
- 46008
- InChIKey
- ZLSNNRUTNMLOKS-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1c2nc3ccccc3(nc2(O)))Br
- Standard InChI
- InChI=1S/C14H10BrN3O/c15-8-5-6-10(16)9(7-8)13-14(19)18-12-4-2-1-3-11(12)17-13/h1-7H,16H2,(H,18,19)
- Stored Murcko scaffold
- n1cc(nc2ccccc12)-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.
- 107027-31-6#3532
- 161697-02-5#6556
- 1523750#13110
- 1919043#13287
- 26670986#30117
- 49665658#31861
- 14730722#41054
- 7972365#45996
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.294
- 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 · 24790244