Molecule card · MolClass #34459
49822957
49822957: 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
- 49822957Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34459
- InChIKey
- RJGSQMPEAPIPQW-FCQUAONHSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)N4C2CS(=O)(=O)CC2SC4(=NC(=O)CCc3ccccc3)
- Standard InChI
- InChI=1S/C22H25N3O3S2/c1-24(2)17-9-11-18(12-10-17)25-19-14-30(27,28)15-20(19)29-22(25)23-21(26)13-8-16-6-4-3-5-7-16/h3-7,9-12,19-20H,8,13-15H2,1-2H3/b23-22-
- Stored Murcko scaffold
- N([CH]CCc1ccccc1)=C2SC3CSCC3N2c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.585 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.138
- 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 · 49822957