Molecule card · MolClass #33639
49820334
49820334: 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
- 49820334Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33639
- InChIKey
- VTCLMISBGFGWLZ-UHFFFAOYSA-N
- Canonical SMILES
- N=C(NS(=O)(=O)c1cccs1)c2ccccc2Cl
- Standard InChI
- InChI=1S/C11H9ClN2O2S2/c12-9-5-2-1-4-8(9)11(13)14-18(15,16)10-6-3-7-17-10/h1-7H,(H2,13,14)
- Stored Murcko scaffold
- s1cccc1SN[CH]c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.826
- 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 · 49820334