Molecule card · MolClass #25832
14728175
14728175: 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
- 14728175Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25832
- InChIKey
- BOLOBODMIIMYEG-UHFFFAOYSA-N
- Canonical SMILES
- C#CCOC(=O)c1csc2nnsc12
- Standard InChI
- InChI=1S/C8H4N2O2S2/c1-2-3-12-8(11)5-4-13-7-6(5)14-10-9-7/h1,4H,3H2
- Stored Murcko scaffold
- n1nc2sccc2s1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.257
- 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 · 14728175