Molecule card · MolClass #32780
16952527
16952527: 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
- 16952527Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32780
- InChIKey
- WEXNOHWXHPSVKP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(CSc2nnc(C1CC1)n2(N))c(C#N)c(N)s3
- Standard InChI
- InChI=1S/C14H16N6O2S2/c1-2-22-13(21)10-9(8(5-15)11(16)24-10)6-23-14-19-18-12(20(14)17)7-3-4-7/h7H,2-4,6,16-17H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1SCc2cscc2)C3CC3
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
- 7
- 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
- 186.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.243
- 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 · 16952527