Molecule card · MolClass #33720
17386208
17386208: 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
- 17386208Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33720
- InChIKey
- UWIOKYAIGKSWAX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]3cc1ccccc1c2ccccc23)c4ccccc4
- Standard InChI
- InChI=1S/C21H16NO/c23-21(16-8-2-1-3-9-16)15-22-14-17-10-4-5-11-18(17)19-12-6-7-13-20(19)22/h1-14H,15H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C[n+]2cc3ccccc3c4ccccc42
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.212
- 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 · 17386208