Molecule card · MolClass #38790
863595
863595: 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
- 863595Mitochondrial Fusion · compound_name
- MolClass ID
- 38790
- InChIKey
- PWAHGAGWJHFZTE-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3c(C(N)=O)c(c1ccccc1)c4c(O)nc2ccccc2n34
- Standard InChI
- InChI=1S/C20H17N3O3/c1-2-26-20-16(18(21)24)15(12-8-4-3-5-9-12)17-19(25)22-13-10-6-7-11-14(13)23(17)20/h3-11H,2H2,1H3,(H2,21,24)(H,22,25)
- Stored Murcko scaffold
- n1cc2c(ccn2c3ccccc13)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.437
- 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 · 863595