Molecule card · MolClass #35350
14722576
14722576: 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
- 14722576Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35350
- InChIKey
- FPRAMBKOMHUTNN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)S(=O)(=O)N2CCCCCC2
- Standard InChI
- InChI=1S/C14H21NO3S/c1-2-18-13-7-9-14(10-8-13)19(16,17)15-11-5-3-4-6-12-15/h7-10H,2-6,11-12H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)N2CCCCCC2
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.
- 2059472#10462
- Cc1ccc(cc1)S(=O)(=O)N1CCCCCC1#154306
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.67
- 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 · 14722576