Molecule card · MolClass #31151
4258514
4258514: 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
- 4258514Antifungal Pump Inhibitors · compound_name4258514Mitochondrial Fusion · compound_name
- MolClass ID
- 31151
- InChIKey
- DWIOFPJWVYDLFY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(N)c3nonc3(nc2(c1ccc(cc1)OC))
- Standard InChI
- InChI=1S/C15H14N4O4/c1-3-22-15(20)10-11(16)13-14(19-23-18-13)17-12(10)8-4-6-9(21-2)7-5-8/h4-7H,3,16H2,1-2H3
- Stored Murcko scaffold
- n1onc2ccc(nc12)-c3ccccc3
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.424
- 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 · 4258514
Mitochondrial Fusion
Dataset #19 · 4258514