Molecule card · MolClass #33052
856113
856113: 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
- 856113Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33052
- InChIKey
- YZEDUDUXFWYHRD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2C(C#N)=C(N)OC(C)=C2(c1ccncc1)
- Standard InChI
- InChI=1S/C15H15N3O3/c1-3-20-15(19)13-11(8-16)14(17)21-9(2)12(13)10-4-6-18-7-5-10/h4-7,13H,3,17H2,1-2H3
- Stored Murcko scaffold
- n1ccc(cc1)C2=COC=CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.839
- 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 · 856113