Molecule card · MolClass #35495
851175
851175: 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
- 851175Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35495
- InChIKey
- GNSSMYZHYCQVSU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1Cl)Cl)NC2CCSC2(=O)
- Standard InChI
- InChI=1S/C12H11Cl2NO3S/c13-7-1-2-10(8(14)5-7)18-6-11(16)15-9-3-4-19-12(9)17/h1-2,5,9H,3-4,6H2,(H,15,16)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NC2[CH]SCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.131
- 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 · 851175