Molecule card · MolClass #34767
26659746
26659746: 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
- 26659746Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34767
- InChIKey
- WXLHDWQYXSLJDD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCc2nnc3c(nc1ccccc1n23)N(C)S(=O)(=O)c4ccc(C)cc4
- Standard InChI
- InChI=1S/C21H23N5O2S/c1-4-5-10-19-23-24-21-20(22-17-8-6-7-9-18(17)26(19)21)25(3)29(27,28)16-13-11-15(2)12-14-16/h6-9,11-14H,4-5,10H2,1-3H3
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)NSc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.015
- 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 · 26659746