Molecule card · MolClass #33546
4251148
4251148: 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
- 4251148Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33546
- InChIKey
- SNWXGICCMKFEGH-SEYXRHQNSA-N
- Canonical SMILES
- C=CCN=C1N(CC=C)C(=O)C=C(C(=O)OC)S1
- Standard InChI
- InChI=1S/C12H14N2O3S/c1-4-6-13-12-14(7-5-2)10(15)8-9(18-12)11(16)17-3/h4-5,8H,1-2,6-7H2,3H3/b13-12-
- Stored Murcko scaffold
- [N]1[CH]SC=C[CH]1
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
- 5
- 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
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.701
- 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 · 4251148