Molecule card · MolClass #29932
26731673
26731673: 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
- 26731673Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29932
- InChIKey
- IQZPEFTWPLGMGB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CSC3=NNC(c2ccccn2)S3
- Standard InChI
- InChI=1S/C14H13N3S2/c1-2-6-11(7-3-1)10-18-14-17-16-13(19-14)12-8-4-5-9-15-12/h1-9,13,16H,10H2
- Stored Murcko scaffold
- n1ccccc1C2SC(=NN2)SCc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.565
- 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 · 26731673