Molecule card · MolClass #34519
49714401
49714401: 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
- 49714401Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34519
- InChIKey
- XTYUWWSWPUECKP-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NC(=O)C(NS(=O)(=O)c3ccc2c(CCN2(C(C)=O))c3)C(C)C
- Standard InChI
- InChI=1S/C23H29N3O4S/c1-5-17-6-8-19(9-7-17)24-23(28)22(15(2)3)25-31(29,30)20-10-11-21-18(14-20)12-13-26(21)16(4)27/h6-11,14-15,22,25H,5,12-13H2,1-4H3,(H,24,28)
- Stored Murcko scaffold
- [N]1c2ccc(SNC[CH]Nc3ccccc3)cc2CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.561 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.933
- 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 · 49714401