Molecule card · MolClass #41683
7965215
7965215: 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
- 7965215Mitochondrial Fusion · compound_name
- MolClass ID
- 41683
- InChIKey
- NYSWVYBRYNNWAT-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C)cc3(NC(=O)C1=Cc2c(CO)cnc(C)c2(OC1(=N)))
- Standard InChI
- InChI=1S/C19H19N3O4/c1-10-4-5-16(25-3)15(6-10)22-19(24)14-7-13-12(9-23)8-21-11(2)17(13)26-18(14)20/h4-8,20,23H,9H2,1-3H3,(H,22,24)
- Stored Murcko scaffold
- n1ccc2C=C([CH]Oc2c1)[CH]Nc3ccccc3
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.
- 1988753#17556
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.673
- 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 · 7965215