Molecule card · MolClass #26526
857236
857236: 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
- 857236Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26526
- InChIKey
- QKFDBUSVSBMXRI-OQLLNIDSSA-N
- Canonical SMILES
- N#CC=2CCCC=2(C=Nc1ccccc1(O))
- Standard InChI
- InChI=1S/C13H12N2O/c14-8-10-4-3-5-11(10)9-15-12-6-1-2-7-13(12)16/h1-2,6-7,9,16H,3-5H2/b15-9+
- Stored Murcko scaffold
- N(=CC1=CCCC1)c2ccccc2
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.
- 26661573#30508
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.406
- 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 · 857236