Molecule card · MolClass #34352
49674645
49674645: 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
- 49674645Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34352
- InChIKey
- KJPFGWNIZXGIOS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NC(CCSC)C(=O)N2CCCC2
- Standard InChI
- InChI=1S/C16H24N2O3S2/c1-13-5-7-14(8-6-13)23(20,21)17-15(9-12-22-2)16(19)18-10-3-4-11-18/h5-8,15,17H,3-4,9-12H2,1-2H3
- Stored Murcko scaffold
- S(NC[CH]N1CCCC1)c2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.625
- 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 · 49674645