Molecule card · MolClass #33722
7972330
7972330: 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
- 7972330Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33722
- InChIKey
- IWYJAQHBMPNLSV-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nn2cnnc2
- Standard InChI
- InChI=1S/C13H17N5O4S/c1-2-3-8-22-13(19)16-11-4-6-12(7-5-11)23(20,21)17-18-9-14-15-10-18/h4-7,9-10,17H,2-3,8H2,1H3,(H,16,19)
- Stored Murcko scaffold
- n1ncn(c1)NSc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.608
- 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 · 7972330