Molecule card · MolClass #33429
14725227
14725227: 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
- 14725227Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33429
- InChIKey
- BBGRRZHUVITJLE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(N)N(c1ccccc1)C(=S)S2
- Standard InChI
- InChI=1S/C12H12N2O2S2/c1-2-16-11(15)9-10(13)14(12(17)18-9)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3
- Stored Murcko scaffold
- S1C=CN([CH]1)c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.047
- 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 · 14725227