Molecule card · MolClass #35358
11532995
11532995: 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
- 11532995Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35358
- InChIKey
- FYXWDSGGZAMYFZ-UHFFFAOYSA-N
- Canonical SMILES
- CCN4c1ccccc1SC4(=CC=CC=Cc3[n+](CC)c2ccccc2s3)
- Standard InChI
- InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1
- Stored Murcko scaffold
- S1C(=CC=CC=Cc2sc3ccccc3[nH+]2)Nc4ccccc14
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.575 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.785
- 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 · 11532995