Molecule card · MolClass #30002
17411236
17411236: 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
- 17411236Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30002
- InChIKey
- CIUYXQBWHOLYJI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cnc(nc1Cl)SCc2c(cccc2Cl)Cl
- Standard InChI
- InChI=1S/C12H9Cl3N2OS/c1-18-10-5-16-12(17-11(10)15)19-6-7-8(13)3-2-4-9(7)14/h2-5H,6H2,1H3
- Stored Murcko scaffold
- n1cccnc1SCc2ccccc2
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.
- 1985650#16348
- 1909601#17811
- 4257046#40768
- 17505388#41254
- 7975378#47624
- 17410955#51031
- CC(C)(C)c1ccc(CSc2nc(N)cc(O)n2)cc1#154504
- COC(=O)c1ccccc1CSc1nccc(n1)C(F)(F)F#154508
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.638 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.875
- 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 · 17411236