Molecule card · MolClass #40262
858381
858381: 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
- 858381Mitochondrial Fusion · compound_name
- MolClass ID
- 40262
- InChIKey
- BWJIRZLGRWMLIW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)c2c1nc5ccccc5(nc1n3c4ccccc4(C(O)=Nc23))
- Standard InChI
- InChI=1S/C21H16N4O3/c1-11(2)28-21(27)16-17-19(23-14-9-5-4-8-13(14)22-17)25-15-10-6-3-7-12(15)20(26)24-18(16)25/h3-11H,1-2H3,(H,24,26)
- Stored Murcko scaffold
- N1=Cc2ccccc2-n3c1cc4nc5ccccc5nc43
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.776
- 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 · 858381