Molecule card · MolClass #28577
17503966
17503966: 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
- 17503966Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28577
- InChIKey
- GEDOTHCIFYYXNL-DHRITJCHSA-N
- Canonical SMILES
- COc4cccc(C=NNc1cc(ncn1)n3nc(C)cc3(c2ccccc2))c4(O)
- Standard InChI
- InChI=1S/C22H20N6O2/c1-15-11-18(16-7-4-3-5-8-16)28(27-15)21-12-20(23-14-24-21)26-25-13-17-9-6-10-19(30-2)22(17)29/h3-14,29H,1-2H3,(H,23,24,26)/b25-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncnc(c2)-n3nccc3-c4ccccc4
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.
- 17507622#44301
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.02
- 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 · 17503966