Molecule card · MolClass #33666
49670798
49670798: 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
- 49670798Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33666
- InChIKey
- VTWPVYGREZZHSQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)c3cn(c2ccccc2(OC))c(n3)S
- Standard InChI
- InChI=1S/C18H18N2O2S/c1-3-22-14-10-8-13(9-11-14)15-12-20(18(23)19-15)16-6-4-5-7-17(16)21-2/h4-12H,3H2,1-2H3,(H,19,23)
- Stored Murcko scaffold
- n1cn(cc1-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 75.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.737
- 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 · 49670798