Molecule card · MolClass #35413
4254612
4254612: 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
- 4254612Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35413
- InChIKey
- HEGWNXJQSXOTMK-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Cc1ccccc1)N3CCc2ccccc23
- Standard InChI
- InChI=1S/C15H15NO2S/c17-19(18,12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)16/h1-9H,10-12H2
- Stored Murcko scaffold
- S(N1c2ccccc2CC1)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.236
- 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 · 4254612