Molecule card · MolClass #34957
17515559
17515559: 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
- 17515559Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34957
- InChIKey
- BAULUFGGBVACRA-UHFFFAOYSA-N
- Canonical SMILES
- CCCS(=O)(=O)c2nc(c(NCc1ccco1)s2)S(=O)(=O)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C18H20N2O5S3/c1-3-11-27(21,22)18-20-17(16(26-18)19-12-14-5-4-10-25-14)28(23,24)15-8-6-13(2)7-9-15/h4-10,19H,3,11-12H2,1-2H3
- Stored Murcko scaffold
- n1csc(NCc2occc2)c1Sc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.561 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.102
- 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 · 17515559