Molecule card · MolClass #35052
17507934
17507934: 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
- 17507934Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35052
- InChIKey
- WMGBSVHUSLORKX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(N(Cc2cc3cccc(C)c3(nc2(O)))Cc4cccs4)=S
- Standard InChI
- InChI=1S/C24H23N3OS2/c1-16-8-10-20(11-9-16)25-24(29)27(15-21-7-4-12-30-21)14-19-13-18-6-3-5-17(2)22(18)26-23(19)28/h3-13H,14-15H2,1-2H3,(H,25,29)(H,26,28)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)CN([CH]Nc3ccccc3)Cc4sccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.592 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.824
- 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 · 17507934