Molecule card · MolClass #33952
17412382
17412382: 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
- 17412382Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33952
- InChIKey
- FXKRUHFBWXBHRN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(NC(=C(C#N)C2(c1cccnc1))SCC)c3ccccc3
- Standard InChI
- InChI=1S/C22H21N3O2S/c1-3-27-22(26)19-18(16-11-8-12-24-14-16)17(13-23)21(28-4-2)25-20(19)15-9-6-5-7-10-15/h5-12,14,18,25H,3-4H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)C2C=CNC(=C2)c3ccccc3
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.
- 22408787#48344
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.533
- 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 · 17412382