Molecule card · MolClass #35470
862258
862258: 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
- 862258Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35470
- InChIKey
- NYXUHNBVBSSVSF-JTQLQIEISA-N
- Canonical SMILES
- COC(=O)C(CCSC)NC(=O)NCc1cccs1
- Standard InChI
- InChI=1S/C12H18N2O3S2/c1-17-11(15)10(5-7-18-2)14-12(16)13-8-9-4-3-6-19-9/h3-4,6,10H,5,7-8H2,1-2H3,(H2,13,14,16)/t10-/m0/s1
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.322
- 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 · 862258