Molecule card · MolClass #37398
17511032
17511032: 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
- 17511032Mitochondrial Fusion · compound_name
- MolClass ID
- 37398
- InChIKey
- KBLKVWYIYNRRIW-LTGZKZEYSA-N
- Canonical SMILES
- CC(C)C3=CC(=NOC(=O)c2cccc1nc(C)oc12)C(C)=CC3(=O)
- Standard InChI
- InChI=1S/C19H18N2O4/c1-10(2)14-9-16(11(3)8-17(14)22)21-25-19(23)13-6-5-7-15-18(13)24-12(4)20-15/h5-10H,1-4H3/b21-16+
- Stored Murcko scaffold
- N(O[CH]c1cccc2ncoc21)=C3C=C[CH]C=C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.948
- 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 · 17511032