Molecule card · MolClass #33984
49722659
49722659: 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
- 49722659Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33984
- InChIKey
- JBGJIDVMIFFKSU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)C=3C=C(C(=O)NCc2cccs2)N(C)S(=O)(=O)N=3
- Standard InChI
- InChI=1S/C18H19N3O5S2/c1-21-16(18(22)19-11-13-5-4-8-27-13)10-15(20-28(21,23)24)14-9-12(25-2)6-7-17(14)26-3/h4-10H,11H2,1-3H3,(H,19,22)
- Stored Murcko scaffold
- N=1SNC([CH]NCc2sccc2)=CC1c3ccccc3
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
- 6
- 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
- 133.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.041
- 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 · 49722659