Molecule card · MolClass #35517
49726093
49726093: 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
- 49726093Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35517
- InChIKey
- BDMZGWKUGKFLLC-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(ccc2(OCC(=O)Nc1ccc(cc1(F))Br))S(=O)(=O)N3CCOCC3
- Standard InChI
- InChI=1S/C19H20BrFN2O5S/c1-13-10-15(29(25,26)23-6-8-27-9-7-23)3-5-18(13)28-12-19(24)22-17-4-2-14(20)11-16(17)21/h2-5,10-11H,6-9,12H2,1H3,(H,22,24)
- Stored Murcko scaffold
- O(c1ccc(SN2CCOCC2)cc1)C[CH]Nc3ccccc3
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
- 93.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.548
- 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 · 49726093