Molecule card · MolClass #28625
26730944
26730944: 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
- 26730944Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28625
- InChIKey
- SHOGBLPHXSBQCH-GXDHUFHOSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(C)(=O)=NC=C3C(=O)c2c(ccs2)N(C)S3(=O)(=O)
- Standard InChI
- InChI=1S/C16H16N2O4S3/c1-11-4-6-12(7-5-11)24(3,20)17-10-14-15(19)16-13(8-9-23-16)18(2)25(14,21)22/h4-10H,1-3H3/b14-10+
- Stored Murcko scaffold
- N(=[S]c1ccccc1)C=C2SNc3ccsc3[CH]2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.49
- 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 · 26730944