Molecule card · MolClass #35127
17433516
17433516: 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
- 17433516Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35127
- InChIKey
- DCHOJJNXGKSVPS-YDZHTSKRSA-N
- Canonical SMILES
- COc2cc(ccc2(OC(=O)c1cccs1))C=NNC(=O)COc3ccc(C)cc3
- Standard InChI
- InChI=1S/C22H20N2O5S/c1-15-5-8-17(9-6-15)28-14-21(25)24-23-13-16-7-10-18(19(12-16)27-2)29-22(26)20-4-3-11-30-20/h3-13H,14H2,1-2H3,(H,24,25)/b23-13+
- Stored Murcko scaffold
- N(=Cc1ccc(O[CH]c2sccc2)cc1)N[CH]COc3ccccc3
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.
- 17412613#51038
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.324
- 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 · 17433516