Molecule card · MolClass #25722
7977662
7977662: 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
- 7977662Antifungal Pump Inhibitors · compound_name7977662Mitochondrial Fusion · compound_name
- MolClass ID
- 25722
- InChIKey
- JNDQGKCIABSTFJ-DAXSKMNVSA-N
- Canonical SMILES
- CCOC(O)=CC=1CC(=O)Nc2nonc2(N=1)
- Standard InChI
- InChI=1S/C9H10N4O4/c1-2-16-7(15)4-5-3-6(14)11-9-8(10-5)12-17-13-9/h4,15H,2-3H2,1H3,(H,11,13,14)/b7-4-
- Stored Murcko scaffold
- n1onc2N[CH]CC=Nc12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.846
- 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 · 7977662
Mitochondrial Fusion
Dataset #19 · 7977662