Molecule card · MolClass #39921
4259812
4259812: 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
- 4259812Mitochondrial Fusion · compound_name
- MolClass ID
- 39921
- InChIKey
- SCGAHXDCDHCTNX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2ccc(Cn1cc(cn1)Br)o2)n3cccn3
- Standard InChI
- InChI=1S/C12H9BrN4O2/c13-9-6-15-16(7-9)8-10-2-3-11(19-10)12(18)17-5-1-4-14-17/h1-7H,8H2
- Stored Murcko scaffold
- n1cccn1[CH]c2oc(cc2)Cn3nccc3
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.
- 14728121#33073
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.129 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.824
- 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 · 4259812