Molecule card · MolClass #32000
4265675
4265675: 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
- 4265675Antifungal Pump Inhibitors · compound_name4265675Mitochondrial Fusion · compound_name
- MolClass ID
- 32000
- InChIKey
- WQYOWCGEQJFTLH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)c2CCN=C(OC(C)=O)c2n3(C(C)=O)
- Standard InChI
- InChI=1S/C16H16N2O4/c1-9(19)18-14-5-4-11(21-3)8-13(14)12-6-7-17-16(15(12)18)22-10(2)20/h4-5,8H,6-7H2,1-3H3
- Stored Murcko scaffold
- N1=CC=2[N]c3ccccc3C2CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.562
- 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 · 4265675
Mitochondrial Fusion
Dataset #19 · 4265675