Molecule card · MolClass #35460
3713316
3713316: 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
- 3713316Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35460
- InChIKey
- MXGOJJMJRNUIAW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cn1c(nnc1SCC(=O)c2ccc(Cl)s2)c3ccco3
- Standard InChI
- InChI=1S/C16H16ClN3O2S2/c1-10(2)8-20-15(12-4-3-7-22-12)18-19-16(20)23-9-11(21)13-5-6-14(17)24-13/h3-7,10H,8-9H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]c2sccc2)-c3occc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.903 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.241
- 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 · 3713316