Molecule card · MolClass #32321
864298
864298: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 864298Antifungal Pump Inhibitors · compound_name864298Mitochondrial Fusion · compound_name
- MolClass ID
- 32321
- InChIKey
- LZIHHOWOYPDLSX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)c2ncnc(c2n3(C))N(C)C
- Standard InChI
- InChI=1S/C14H16N4O/c1-17(2)14-13-12(15-8-16-14)10-7-9(19-4)5-6-11(10)18(13)3/h5-8H,1-4H3
- Stored Murcko scaffold
- n1cnc2c(c1)[nH]c3ccccc23
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.483
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 864298
Mitochondrial Fusion
Dataset #19 · 864298