Molecule card · MolClass #34693
26668856
26668856: 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
- 26668856Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34693
- InChIKey
- NTJJSBLBUWPNPT-UHFFFAOYSA-N
- Canonical SMILES
- COCCOC(=O)c2c(C)oc1ccc(cc12)NS(=O)(=O)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C19H18FNO6S/c1-12-18(19(22)26-10-9-25-2)16-11-14(5-8-17(16)27-12)21-28(23,24)15-6-3-13(20)4-7-15/h3-8,11,21H,9-10H2,1-2H3
- Stored Murcko scaffold
- o1ccc2cc(ccc12)NSc3ccccc3
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.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.819
- 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 · 26668856