Molecule card · MolClass #30753
17402679
17402679: 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
- 17402679Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30753
- InChIKey
- OXEKQMCTHBRHPX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2c(c1ccccc1s2)n4cccc4(C(=O)C(=O)Nc3ccc(C)cc3)
- Standard InChI
- InChI=1S/C23H18N2O4S/c1-14-9-11-15(12-10-14)24-22(27)20(26)17-7-5-13-25(17)19-16-6-3-4-8-18(16)30-21(19)23(28)29-2/h3-13H,1-2H3,(H,24,27)
- Stored Murcko scaffold
- s1cc(c2ccccc12)-n3cccc3[CH][CH]Nc4ccccc4
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.
- 17402617#44862
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 105.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.385
- 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 · 17402679