Molecule card · MolClass #33248
51086019
51086019: 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
- 51086019Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33248
- InChIKey
- XHSJHIIDJRNENT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC2=Nc1ccc(F)cc1S(=O)(=O)N2)NCc3ccccc3Cl
- Standard InChI
- InChI=1S/C16H13ClFN3O3S2/c17-12-4-2-1-3-10(12)8-19-15(22)9-25-16-20-13-6-5-11(18)7-14(13)26(23,24)21-16/h1-7H,8-9H2,(H,19,22)(H,20,21)
- Stored Murcko scaffold
- N1=C(SC[CH]NCc2ccccc2)NSc3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.877 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.571
- 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 · 51086019