Molecule card · MolClass #31980
49673931
49673931: 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
- 49673931Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31980
- InChIKey
- NOQQMVMGNXVVSP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(=O)C=2CC(C#N)=CN(Cc1ccccc1)C=2
- Standard InChI
- InChI=1S/C17H16N2O3/c1-2-22-17(21)16(20)15-8-14(9-18)11-19(12-15)10-13-6-4-3-5-7-13/h3-7,11-12H,2,8,10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2C=CCC=C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.254
- 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 · 49673931