Molecule card · MolClass #32089
4265399
4265399: 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
- 4265399Antifungal Pump Inhibitors · compound_name4265399Mitochondrial Fusion · compound_name
- MolClass ID
- 32089
- InChIKey
- ZDKLLWHULUEJNW-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c1ccc3c(c1)OC(=O)C2=C3(OC(=O)C=C2Cl)
- Standard InChI
- InChI=1S/C16H14ClNO4/c1-3-18(4-2)9-5-6-10-12(7-9)21-16(20)14-11(17)8-13(19)22-15(10)14/h5-8H,3-4H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C=CC=2[CH]Oc3ccccc3C12
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.74 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.401
- 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 · 4265399
Mitochondrial Fusion
Dataset #19 · 4265399