Molecule card · MolClass #27198
26659662
26659662: 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
- 26659662Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27198
- InChIKey
- OEXWTOSNTQJIIV-UHFFFAOYSA-M
- Canonical SMILES
- CCCCSC1=NC(=O)C=C([O-])N1(CC=C)
- Standard InChI
- InChI=1S/C11H16N2O2S/c1-3-5-7-16-11-12-9(14)8-10(15)13(11)6-4-2/h4,8,15H,2-3,5-7H2,1H3/p-1
- Stored Murcko scaffold
- N=1[CH]C=CNC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.377
- 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 · 26659662