Molecule card · MolClass #31635
24821113
24821113: 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
- 24821113Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31635
- InChIKey
- FUFKFSVXLFTGSP-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C=CC(c1ccccc1)=C(C#N)C2(=O)
- Standard InChI
- InChI=1S/C14H12N2O/c1-2-16-9-8-12(13(10-15)14(16)17)11-6-4-3-5-7-11/h3-9H,2H2,1H3
- Stored Murcko scaffold
- n1ccc(cc1)-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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.951
- 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 · 24821113