Molecule card · MolClass #34771
26659959
26659959: 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
- 26659959Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34771
- InChIKey
- AOHKNDNWPWYCNA-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C(=O)CSc2nc1ccc(cc1s2)N3C(=O)c4ccccc4(C3(=O))
- Standard InChI
- InChI=1S/C19H15N3O3S2/c1-21(2)16(23)10-26-19-20-14-8-7-11(9-15(14)27-19)22-17(24)12-5-3-4-6-13(12)18(22)25/h3-9H,10H2,1-2H3
- Stored Murcko scaffold
- n1csc2cc(ccc12)-n3cc4ccccc4c3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.033
- 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 · 26659959