Molecule card · MolClass #30784
26728762
26728762: 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
- 26728762Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30784
- InChIKey
- DBXIUTBZLOGOSC-MOPKJALQSA-N
- Canonical SMILES
- COC(O)=C2CSCC2(=Nc1cc(cc(c1)Cl)Cl)
- Standard InChI
- InChI=1S/C12H11Cl2NO2S/c1-17-12(16)10-5-18-6-11(10)15-9-3-7(13)2-8(14)4-9/h2-4,16H,5-6H2,1H3/b12-10-,15-11+
- Stored Murcko scaffold
- N(c1ccccc1)=C2[CH]CSC2
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
- 3
- 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
- 67.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.194 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.332
- 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 · 26728762