Molecule card · MolClass #35119
17434080
17434080: 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
- 17434080Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35119
- InChIKey
- CTXLNJUJQXDPMK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(Nc1ccccc1N2CCOCC2)=S)c3ccc(o3)c4cccc(c4)Cl
- Standard InChI
- InChI=1S/C22H20ClN3O3S/c23-16-5-3-4-15(14-16)19-8-9-20(29-19)21(27)25-22(30)24-17-6-1-2-7-18(17)26-10-12-28-13-11-26/h1-9,14H,10-13H2,(H2,24,25,27,30)
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)[CH]N[CH]Nc3ccccc3N4CCOCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.932 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.649
- 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 · 17434080