Molecule card · MolClass #26516
47195494
47195494: 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
- 47195494Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26516
- InChIKey
- XZQWGQGBFPZZFU-UHFFFAOYSA-N
- Canonical SMILES
- C[n+]3c(c1ccccc1)c([S-])sc3(c2ccccc2)
- Standard InChI
- InChI=1S/C16H13NS2/c1-17-14(12-8-4-2-5-9-12)16(18)19-15(17)13-10-6-3-7-11-13/h2-11H,1H3
- Stored Murcko scaffold
- s1cc([nH+]c1-c2ccccc2)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.991
- 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 · 47195494