Molecule card · MolClass #34751
26662188
26662188: 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
- 26662188Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34751
- InChIKey
- NRPYYACQUPIKLE-UHFFFAOYSA-N
- Canonical SMILES
- CC[n+]3c1ccccc1sc3(C=CC=Cc2ccc(cc2)N(C)C)
- Standard InChI
- InChI=1S/C21H23N2S/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3/h5-16H,4H2,1-3H3/q+1
- Stored Murcko scaffold
- s1c(C=CC=Cc2ccccc2)[nH+]c3ccccc13
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
- 35.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.06
- 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 · 26662188