Molecule card · MolClass #34507
26727870
26727870: 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
- 26727870Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34507
- InChIKey
- JJBRKGIWDBNJLT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)CCSc2nccn2(C)
- Standard InChI
- InChI=1S/C13H16N2O2S2/c1-11-3-5-12(6-4-11)19(16,17)10-9-18-13-14-7-8-15(13)2/h3-8H,9-10H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1SCCSc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.658
- 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 · 26727870