Molecule card · MolClass #35265
14738851
14738851: 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
- 14738851Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35265
- InChIKey
- PCJMUBSGZTXFTJ-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)C=3CC(c2cccs2)N(N=3)S(C)(=O)=O
- Standard InChI
- InChI=1S/C16H18N2O2S2/c1-3-12-6-8-13(9-7-12)14-11-15(16-5-4-10-21-16)18(17-14)22(2,19)20/h4-10,15H,3,11H2,1-2H3
- Stored Murcko scaffold
- N=1NC(c2sccc2)CC1c3ccccc3
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.
No other molecules currently have this stored 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
- 86.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.58
- 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 · 14738851