Molecule card · MolClass #33638
47194836
47194836: 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
- 47194836Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33638
- InChIKey
- WQQYSBPYYSYKGH-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N=CN(c1cccc(c1)Cl)c3ccccc23
- Standard InChI
- InChI=1S/C14H9ClN2O/c15-10-4-3-5-11(8-10)17-9-16-14(18)12-6-1-2-7-13(12)17/h1-9H
- Stored Murcko scaffold
- N=1[CH]c2ccccc2N(C1)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.688 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.183
- 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 · 47194836