Molecule card · MolClass #28089
56322593
56322593: 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
- 56322593Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28089
- InChIKey
- ULKNHTUXGNRTJP-IQXANGCESA-N
- Canonical SMILES
- N#CC4N(Cc1ccccc1)C(=O)C3CC2C=CC34(O2)
- Standard InChI
- InChI=1S/C16H14N2O2/c17-9-14-16-7-6-12(20-16)8-13(16)15(19)18(14)10-11-4-2-1-3-5-11/h1-7,12-14H,8,10H2/t12?,13-,14+,16?/m1/s1
- Stored Murcko scaffold
- O1C2C=CC13CN([CH]C3C2)Cc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.889
- 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 · 56322593