Molecule card · MolClass #34823
22413822
22413822: 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
- 22413822Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34823
- InChIKey
- ZBTPFTLDGWUGCW-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)Cc4cc(c2cccnc2c4(OC(=O)c3cccs3))Cl
- Standard InChI
- InChI=1S/C20H20ClN3O2S/c1-23-7-9-24(10-8-23)13-14-12-16(21)15-4-2-6-22-18(15)19(14)26-20(25)17-5-3-11-27-17/h2-6,11-12H,7-10,13H2,1H3
- Stored Murcko scaffold
- n1cccc2ccc(c(O[CH]c3sccc3)c12)CN4CCNCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.911 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.705
- 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 · 22413822