Molecule card · MolClass #31941
49734717
49734717: 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
- 49734717Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31941
- InChIKey
- GACGAYVSQYELNL-GJXXPDGXSA-N
- Canonical SMILES
- COc2cc(ccc2(OS(=O)(=O)c1ccccc1))C=C3C(=O)N=C4N(C3(=N))C(=NS4)S(=O)(=O)C(C)C
- Standard InChI
- InChI=1S/C22H20N4O7S3/c1-13(2)35(28,29)22-25-34-21-24-20(27)16(19(23)26(21)22)11-14-9-10-17(18(12-14)32-3)33-36(30,31)15-7-5-4-6-8-15/h4-13,23H,1-3H3/b16-11-,23-19?
- Stored Murcko scaffold
- N=1SC2=N[CH]C(=Cc3ccc(OSc4ccccc4)cc3)[CH]N2C1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 197.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 548.616 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.837
- 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 · 49734717