Molecule card · MolClass #27635
56319854
56319854: 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
- 56319854Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27635
- InChIKey
- UHIBRLTUWKCTGR-VLGSPTGOSA-N
- Canonical SMILES
- Cc1ccc(cc1Cl)N=C2N(CCCS2)C(=O)C3=COCCO3
- Standard InChI
- InChI=1S/C16H17ClN2O3S/c1-11-3-4-12(9-13(11)17)18-16-19(5-2-8-23-16)15(20)14-10-21-6-7-22-14/h3-4,9-10H,2,5-8H2,1H3/b18-16-
- Stored Murcko scaffold
- N(c1ccccc1)=C2SCCCN2[CH]C=3OCCOC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.837 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.133
- 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 · 56319854