Molecule card · MolClass #26240
865892
865892: 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
- 865892Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26240
- InChIKey
- ZIFGXAAJMICNNP-GQCTYLIASA-N
- Canonical SMILES
- COC(O)=CC1=NCCSC1(=O)
- Standard InChI
- InChI=1S/C7H9NO3S/c1-11-6(9)4-5-7(10)12-3-2-8-5/h4,9H,2-3H2,1H3/b6-4+
- Stored Murcko scaffold
- N1=C[CH]SCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 187.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.607
- 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 · 865892