Molecule card · MolClass #34669
24806471
24806471: 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
- 24806471Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34669
- InChIKey
- ZUGDCLNZORPSNN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccc(NC(=O)CSc2nc(C)c(Cc1ccccc1)c(O)n2)c3(C)
- Standard InChI
- InChI=1S/C22H23N3O2S/c1-14-8-7-11-19(15(14)2)24-20(26)13-28-22-23-16(3)18(21(27)25-22)12-17-9-5-4-6-10-17/h4-11H,12-13H2,1-3H3,(H,24,26)(H,23,25,27)
- Stored Murcko scaffold
- n1cc(cnc1SC[CH]Nc2ccccc2)Cc3ccccc3
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
- 5
- 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
- 100.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.088
- 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 · 24806471