Molecule card · MolClass #15740
1908509
1908509: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17411052Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15740
- InChIKey
- QTRCSMHRDCKPIZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)Oc2ccsc2(C(=O)Nc1cccc(c1Cl)Cl)
- Standard InChI
- InChI=1S/C13H12Cl2N2O4S2/c1-17(2)23(19,20)21-10-6-7-22-12(10)13(18)16-9-5-3-4-8(14)11(9)15/h3-7H,1-2H3,(H,16,18)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2ccccc2
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.
- 17410998#39801
- 24824399#40011
- 17409698#41077
- 17410110#41079
- 17411477#41710
- SEW 05894#67613
- HTS 01941#80982
- CCOC(=O)c1c(C)c(sc1N)C(=O)Nc1ccccc1#152230
- COc1cc(OC)c(NC(=O)c2sccc2)cc1Cl#152416
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.363
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1908509
Antifungal Pump Inhibitors
Dataset #18 · 17411052