Molecule card · MolClass #34326
51085365
51085365: 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
- 51085365Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34326
- InChIKey
- YXOQNIXLWOLEIB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN=C2SCc3ccc(F)cc3
- Standard InChI
- InChI=1S/C18H18FN3O3S2/c1-13(23)21-16-6-8-17(9-7-16)27(24,25)22-11-10-20-18(22)26-12-14-2-4-15(19)5-3-14/h2-9H,10-12H2,1H3,(H,21,23)
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)N(Sc3ccccc3)CC1
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
- 6
- 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
- 112.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.076
- 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 · 51085365