Molecule card · MolClass #28296
49677695
49677695: 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
- 49677695Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28296
- InChIKey
- JQZQWLUUKUSJKH-UHFFFAOYSA-N
- Canonical SMILES
- CCN(c1ccccc1)c2cc3ccccc3(c(O)n2)
- Standard InChI
- InChI=1S/C17H16N2O/c1-2-19(14-9-4-3-5-10-14)16-12-13-8-6-7-11-15(13)17(20)18-16/h3-12H,2H2,1H3,(H,18,20)
- Stored Murcko scaffold
- n1cc2ccccc2cc1Nc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.284
- 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 · 49677695