Molecule card · MolClass #33981
49716413
49716413: 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
- 49716413Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33981
- InChIKey
- AXLPWDUFHGESPL-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCNS(=O)(=O)C2=C(C)N=C1N(C(C)=CS1)C2(=O))cc3(OC)
- Standard InChI
- InChI=1S/C18H21N3O5S2/c1-11-10-27-18-20-12(2)16(17(22)21(11)18)28(23,24)19-8-7-13-5-6-14(25-3)15(9-13)26-4/h5-6,9-10,19H,7-8H2,1-4H3
- Stored Murcko scaffold
- N=1C=C(SNCCc2ccccc2)[CH]N3C=CSC13
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
- 130.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.344
- 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 · 49716413