Molecule card · MolClass #28418
85199952
85199952: 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
- 85199952Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28418
- InChIKey
- GGEDNLJHVQLJKG-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)COn2nnc1ccc(cc12)Cl)C3CCS(=O)(=O)C3
- Standard InChI
- InChI=1S/C13H15ClN4O4S/c1-17(10-4-5-23(20,21)8-10)13(19)7-22-18-12-6-9(14)2-3-11(12)15-16-18/h2-3,6,10H,4-5,7-8H2,1H3
- Stored Murcko scaffold
- n1nn(OC[CH][N]C2CSCC2)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
- 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
- 102.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.802 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.98
- 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 · 85199952