Molecule card · MolClass #34803
22414254
22414254: 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
- 22414254Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34803
- InChIKey
- PEWPWQBVHBKDJK-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN2C(=O)C(=O)N(c1ccccc1)C2=S
- Standard InChI
- InChI=1S/C13H14N2O2S/c1-2-3-9-14-11(16)12(17)15(13(14)18)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)-c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.013
- 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 · 22414254