Molecule card · MolClass #29113
49669369
49669369: 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
- 49669369Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29113
- InChIKey
- FPKZYRGPFWPCLI-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cccc(c1)CN3C=NS(=O)(=O)c2ccccc23
- Standard InChI
- InChI=1S/C15H11N3O2S/c16-9-12-4-3-5-13(8-12)10-18-11-17-21(19,20)15-7-2-1-6-14(15)18/h1-8,11H,10H2
- Stored Murcko scaffold
- N=1Sc2ccccc2N(C1)Cc3ccccc3
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
- 5
- 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
- 81.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.817
- 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 · 49669369