Molecule card · MolClass #27124
3716039
3716039: 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
- 3716039Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27124
- InChIKey
- AWQLIMXWHWWNKQ-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(C)=C(C#N)C(=N)O1
- Standard InChI
- InChI=1S/C8H8N2O/c1-5-3-6(2)11-8(10)7(5)4-9/h3,10H,1-2H3
- Stored Murcko scaffold
- O1[CH]C=CC=C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 148.162 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.093
- 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 · 3716039