Molecule card · MolClass #35250
14746200
14746200: 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
- 14746200Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35250
- InChIKey
- IRPCQGBTROJCBE-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)Nc1ccc(cc1)C(=O)Nc2ccc3OCCOc3(c2)
- Standard InChI
- InChI=1S/C16H16N2O5S/c1-24(20,21)18-12-4-2-11(3-5-12)16(19)17-13-6-7-14-15(10-13)23-9-8-22-14/h2-7,10,18H,8-9H2,1H3,(H,17,19)
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)N[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.585
- 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 · 14746200