Molecule card · MolClass #30372
26730704
26730704: 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
- 26730704Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30372
- InChIKey
- UGBROXCTWIPBHZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c1CCC=Cc1c(s2)S(C)=NS(=O)(=O)c3cccc(c3)Cl
- Standard InChI
- InChI=1S/C18H18ClNO4S3/c1-3-24-17(21)16-14-9-4-5-10-15(14)18(25-16)26(2)20-27(22,23)13-8-6-7-12(19)11-13/h5-8,10-11H,3-4,9H2,1-2H3
- Stored Murcko scaffold
- N(Sc1ccccc1)=[S]c2scc3c2C=CCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.992 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.52
- 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 · 26730704