Molecule card · MolClass #33665
846276
846276: 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
- 846276Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33665
- InChIKey
- QFLNHAGJDXPCGY-UHFFFAOYSA-N
- Canonical SMILES
- CC3=Cc2c(c(C)nn2(c1ccccc1))C(=O)O3
- Standard InChI
- InChI=1S/C14H12N2O2/c1-9-8-12-13(14(17)18-9)10(2)15-16(12)11-6-4-3-5-7-11/h3-8H,1-2H3
- Stored Murcko scaffold
- n1cc2[CH]OC=Cc2n1-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
- 44.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.885
- 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 · 846276