Molecule card · MolClass #29728
4252328
4252328: 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
- 4252328Antifungal Pump Inhibitors · compound_name4252328Mitochondrial Fusion · compound_name
- MolClass ID
- 29728
- InChIKey
- ZIUASEMXCWTSIZ-UHFFFAOYSA-N
- Canonical SMILES
- OCN2C(=O)c1cccnc1C2(=O)
- Standard InChI
- InChI=1S/C8H6N2O3/c11-4-10-7(12)5-2-1-3-9-6(5)8(10)13/h1-3,11H,4H2
- Stored Murcko scaffold
- [N]1[CH]c2ncccc2[CH]1
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.
- 2221525#10396
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.145 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.257
- 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 · 4252328
Mitochondrial Fusion
Dataset #19 · 4252328