Molecule card · MolClass #38990
24823531
24823531: 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
- 24823531Mitochondrial Fusion · compound_name
- MolClass ID
- 38990
- InChIKey
- AHNHIJJERWHYPR-NGYBGAFCSA-N
- Canonical SMILES
- Cc2ncc(CO)c(C=NNC(=O)c1cc(ccc1(O))Br)c2(O)
- Standard InChI
- InChI=1S/C15H14BrN3O4/c1-8-14(22)12(9(7-20)5-17-8)6-18-19-15(23)11-4-10(16)2-3-13(11)21/h2-6,20-22H,7H2,1H3,(H,19,23)/b18-6+
- Stored Murcko scaffold
- n1ccc(C=NN[CH]c2ccccc2)cc1
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.09
- 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 · 24823531