Molecule card · MolClass #30412
26726841
26726841: 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
- 26726841Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30412
- InChIKey
- QTSPCOIMSWKKOW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNc1c(cccc1Cl)Cl)c2c(ccs2)Cl
- Standard InChI
- InChI=1S/C11H7Cl3N2OS/c12-6-2-1-3-7(13)9(6)15-16-11(17)10-8(14)4-5-18-10/h1-5,15H,(H,16,17)
- Stored Murcko scaffold
- s1cccc1[CH]NNc2ccccc2
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
- 3
- 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
- 69.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.611 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.252
- 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 · 26726841