Molecule card · MolClass #52350
861720
861720: 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
- 861720Mitochondrial Fusion · compound_name
- MolClass ID
- 52350
- InChIKey
- OIDBVEJFTWFVJI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cnc(nc2(NCc1ccccc1))n3nc(C)cc3(C)
- Standard InChI
- InChI=1S/C19H21N5O2/c1-4-26-18(25)16-12-21-19(24-14(3)10-13(2)23-24)22-17(16)20-11-15-8-6-5-7-9-15/h5-10,12H,4,11H2,1-3H3,(H,20,21,22)
- Stored Murcko scaffold
- n1ccc(nc1-n2nccc2)NCc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.887
- 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 · 861720