Molecule card · MolClass #46653
3715506
3715506: 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
- 3715506Mitochondrial Fusion · compound_name
- MolClass ID
- 46653
- InChIKey
- RNXMOROYCANKTQ-QGOAFFKASA-N
- Canonical SMILES
- COc1cc(ccc1(O))C3C(C(C)=Nc2nc(O)nc(O)c23)=C(O)OC(C)C
- Standard InChI
- InChI=1S/C19H21N3O6/c1-8(2)28-18(25)13-9(3)20-16-15(17(24)22-19(26)21-16)14(13)10-5-6-11(23)12(7-10)27-4/h5-8,14,23,25H,1-4H3,(H2,21,22,24,26)/b18-13+
- Stored Murcko scaffold
- n1cnc2N=C[CH]C(c3ccccc3)c2c1
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.
- 22413557#34838
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.76
- 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 · 3715506