Molecule card · MolClass #29740
851577
851577: 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
- 851577Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29740
- InChIKey
- DZORDRIMNHWLPF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Oc1c(C(N)=O)c(ns1)Cl
- Standard InChI
- InChI=1S/C7H9ClN2O2S/c1-3(2)12-7-4(6(9)11)5(8)10-13-7/h3H,1-2H3,(H2,9,11)
- Stored Murcko scaffold
- n1sccc1
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.
- 26530-20-1#2590
- 55965-84-9#4290
- 52547-00-9#6318
- 24823053#26335
- 3712520#26585
- 57264362#29139
- 24808540#33182
- 4246755#39947
- 844718#40840
- 4250366#46158
- 4247660#46444
- 4243724#47783
- CC(=O)CSc1snc(SCC(C)=O)c1C#N#154367
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.678 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.172
- 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 · 851577