Molecule card · MolClass #35273
14738158
14738158: 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
- 14738158Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35273
- InChIKey
- OAAOXKKWBFZCSK-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc(cc1)Br)N2CCCN(CC2)Cc3ccccc3(F)
- Standard InChI
- InChI=1S/C18H20BrFN2O2S/c19-16-6-8-17(9-7-16)25(23,24)22-11-3-10-21(12-13-22)14-15-4-1-2-5-18(15)20/h1-2,4-9H,3,10-14H2
- Stored Murcko scaffold
- S(c1ccccc1)N2CCN(Cc3ccccc3)CCC2
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.
- AZM653#92641
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
- 49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.78
- 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 · 14738158