Molecule card · MolClass #30717
26727391
26727391: 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
- 26727391Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30717
- InChIKey
- ZLSBZWFLDHEKEJ-RQZCQDPDSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)c3ccc(C=NOC(=O)c2cccs2)o3
- Standard InChI
- InChI=1S/C16H11NO5S2/c1-20-16(19)14-11(6-8-24-14)12-5-4-10(21-12)9-17-22-15(18)13-3-2-7-23-13/h2-9H,1H3/b17-9+
- Stored Murcko scaffold
- N(O[CH]c1sccc1)=Cc2oc(cc2)-c3cscc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.774
- 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 · 26727391