Molecule card · MolClass #30145
26729868
26729868: 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
- 26729868Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30145
- InChIKey
- YGIJETWBAICKCF-KTVMIKCGSA-N
- Canonical SMILES
- CCOC(O)=C(C#N)C=Nc1cc(C(C)(C)C)sc1(C(C)=O)
- Standard InChI
- InChI=1S/C16H20N2O3S/c1-6-21-15(20)11(8-17)9-18-12-7-13(16(3,4)5)22-14(12)10(2)19/h7,9,20H,6H2,1-5H3/b15-11+,18-9+
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.947
- 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 · 26729868