Molecule card · MolClass #35514
17433883
17433883: 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
- 17433883Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35514
- InChIKey
- SLPTUIXYQXRNAL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc1ccccc1)NC(Nc2ccc(cc2)S(=O)(=O)N3CCOCC3)=S
- Standard InChI
- InChI=1S/C20H23N3O4S2/c24-19(11-6-16-4-2-1-3-5-16)22-20(28)21-17-7-9-18(10-8-17)29(25,26)23-12-14-27-15-13-23/h1-5,7-10H,6,11-15H2,(H2,21,22,24,28)
- Stored Murcko scaffold
- O1CCN(Sc2ccc(cc2)N[CH]N[CH]CCc3ccccc3)CC1
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
- 128.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.114
- 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 · 17433883