Molecule card · MolClass #17176
2067985
2067985: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17514576Antifungal Pump Inhibitors · compound_name17514576Mitochondrial Fusion · compound_name
- MolClass ID
- 17176
- InChIKey
- UQGRBXNXIVUGMC-MDZDMXLPSA-N
- Canonical SMILES
- OC(=O)C=Cc2nc(c1ccccc1)n3ccccc23
- Standard InChI
- InChI=1S/C16H12N2O2/c19-15(20)10-9-13-14-8-4-5-11-18(14)16(17-13)12-6-2-1-3-7-12/h1-11H,(H,19,20)/b10-9+
- Stored Murcko scaffold
- n1cc2ccccn2c1-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.911
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2067985
Antifungal Pump Inhibitors
Dataset #18 · 17514576
Mitochondrial Fusion
Dataset #19 · 17514576