Molecule card · MolClass #31089
4250536
4250536: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4250536Antifungal Pump Inhibitors · compound_name4250536Mitochondrial Fusion · compound_name
- MolClass ID
- 31089
- InChIKey
- WMDIWCFWNIZQGL-HTXNQAPBSA-N
- Canonical SMILES
- C=CCOC(O)=C4C(C)=Nc2nc1ccccc1n2C4(c3ccncc3)
- Standard InChI
- InChI=1S/C20H18N4O2/c1-3-12-26-19(25)17-13(2)22-20-23-15-6-4-5-7-16(15)24(20)18(17)14-8-10-21-11-9-14/h3-11,18,25H,1,12H2,2H3/b19-17+
- Stored Murcko scaffold
- n1ccc(cc1)C2[CH]C=Nc3nc4ccccc4n32
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.77
- 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 · 4250536
Mitochondrial Fusion
Dataset #19 · 4250536