Molecule card · MolClass #29470
4258508
4258508: 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
- 4258508Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29470
- InChIKey
- VDDMZRUCSHJUEH-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)c2nnnn2(c1ccccc1S(C)(=O)=O)
- Standard InChI
- InChI=1S/C10H12N4O4S2/c1-3-20(17,18)10-11-12-13-14(10)8-6-4-5-7-9(8)19(2,15)16/h4-7H,3H2,1-2H3
- Stored Murcko scaffold
- n1ncn(n1)-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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.186
- 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 · 4258508