Molecule card · MolClass #29696
4263074
4263074: 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
- 4263074Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29696
- InChIKey
- DIRZRJPKBPDNAD-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)NC3c2cccc1cccc(c12)C3N4CCOCC4
- Standard InChI
- InChI=1S/C17H20N2O3S/c1-23(20,21)18-16-13-6-2-4-12-5-3-7-14(15(12)13)17(16)19-8-10-22-11-9-19/h2-7,16-18H,8-11H2,1H3
- Stored Murcko scaffold
- O1CCN(CC1)C2c3cccc4cccc(c43)C2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.741
- 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 · 4263074