Molecule card · MolClass #36216
4261782
4261782: 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
- 4261782Mitochondrial Fusion · compound_name
- MolClass ID
- 36216
- InChIKey
- KLXBXGXCZUTQPF-CSKARUKUSA-N
- Canonical SMILES
- COC(O)=C3C(C)=Nc1nnnn1C3(c2ccco2)
- Standard InChI
- InChI=1S/C11H11N5O3/c1-6-8(10(17)18-2)9(7-4-3-5-19-7)16-11(12-6)13-14-15-16/h3-5,9,17H,1-2H3/b10-8+
- Stored Murcko scaffold
- n1nc2N=C[CH]C(c3occc3)n2n1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.368
- 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 · 4261782