Molecule card · MolClass #26286
3717933
3717933: 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
- 3717933Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26286
- InChIKey
- WZRVJKKGMPGFRN-UHFFFAOYSA-N
- Canonical SMILES
- O=S3(=O)(CCN4C=2CCN(Cc1ccccc1)CC=2SC4(=N3))
- Standard InChI
- InChI=1S/C15H17N3O2S2/c19-22(20)9-8-18-13-6-7-17(10-12-4-2-1-3-5-12)11-14(13)21-15(18)16-22/h1-5H,6-11H2
- Stored Murcko scaffold
- N=1SCCN2C1SC3=C2CCN(Cc4ccccc4)C3
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
- 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
- 86.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.777
- 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 · 3717933