Molecule card · MolClass #26304
863867
863867: 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
- 863867Antifungal Pump Inhibitors · compound_name863867Mitochondrial Fusion · compound_name
- MolClass ID
- 26304
- InChIKey
- RUPYJXNOFADDAB-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc3nc(c1ccccc1)n4cnnc4(c3(CO2)))
- Standard InChI
- InChI=1S/C16H16N4O/c1-16(2)8-13-12(9-21-16)15-19-17-10-20(15)14(18-13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- Stored Murcko scaffold
- n1nc2c3c(nc(-c4ccccc4)n2c1)CCOC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.668
- 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 · 863867
Mitochondrial Fusion
Dataset #19 · 863867