Molecule card · MolClass #29421
4246477
4246477: 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
- 4246477Antifungal Pump Inhibitors · compound_name4246477Mitochondrial Fusion · compound_name
- MolClass ID
- 29421
- InChIKey
- GQWAJNODASXAJS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)N2CC(=O)N(OC)C2(c1ccc(cc1Cl)Cl)
- Standard InChI
- InChI=1S/C12H12Cl2N2O4/c1-19-12(18)15-6-10(17)16(20-2)11(15)8-4-3-7(13)5-9(8)14/h3-5,11H,6H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C[N]C1c2ccccc2
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.
- 14734166#42245
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
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.141 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.23
- 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 · 4246477
Mitochondrial Fusion
Dataset #19 · 4246477