Molecule card · MolClass #34279
49727516
49727516: 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
- 49727516Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34279
- InChIKey
- PIHCOUNEIQIOLH-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)C1CCCN1S(=O)(=O)c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C18H19ClN2O4S/c1-25-17-7-3-2-5-15(17)20-18(22)16-6-4-12-21(16)26(23,24)14-10-8-13(19)9-11-14/h2-3,5,7-11,16H,4,6,12H2,1H3,(H,20,22)
- Stored Murcko scaffold
- S(c1ccccc1)N2CCCC2[CH]Nc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.874 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.994
- 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 · 49727516