Molecule card · MolClass #33521
47196033
47196033: 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
- 47196033Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33521
- InChIKey
- NXVWITREHUPVLB-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCC(O)=C1Sc2cc(c(cc2Cl)Cl)Cl
- Standard InChI
- InChI=1S/C12H9Cl3O2S/c13-6-4-8(15)11(5-7(6)14)18-12-9(16)2-1-3-10(12)17/h4-5,16H,1-3H2
- Stored Murcko scaffold
- S(c1ccccc1)C=2[CH]CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.624 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.197
- 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 · 47196033