Molecule card · MolClass #33308
24788131
24788131: 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
- 24788131Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33308
- InChIKey
- WGXYCFDMOFLIDN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccco1)n3nc(nc3(NCc2ccccc2))c4cccnc4
- Standard InChI
- InChI=1S/C19H15N5O2/c25-18(16-9-5-11-26-16)24-19(21-12-14-6-2-1-3-7-14)22-17(23-24)15-8-4-10-20-13-15/h1-11,13H,12H2,(H,21,22,23)
- Stored Murcko scaffold
- n1cccc(c1)-c2nc(NCc3ccccc3)n(n2)[CH]c4occc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.208
- 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 · 24788131