Molecule card · MolClass #32845
49720027
49720027: 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
- 49720027Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32845
- InChIKey
- CDELLDHAGNQRCW-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC(=O)c1cc(c(cc1(OC))NC(=O)C2=CSCCO2)Cl
- Standard InChI
- InChI=1S/C16H19ClN2O4S/c1-3-4-18-15(20)10-7-11(17)12(8-13(10)22-2)19-16(21)14-9-24-6-5-23-14/h7-9H,3-6H2,1-2H3,(H,18,20)(H,19,21)
- Stored Murcko scaffold
- O1C(=CSCC1)[CH]Nc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.853 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.085
- 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 · 49720027