Molecule card · MolClass #27900
4260888
4260888: 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
- 4260888Antifungal Pump Inhibitors · compound_name4260888Mitochondrial Fusion · compound_name
- MolClass ID
- 27900
- InChIKey
- ODZNYDIAWWYJNK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnn2c(N)c(C#N)nnc12
- Standard InChI
- InChI=1S/C9H8N6O2/c1-2-17-9(16)5-4-12-15-7(11)6(3-10)13-14-8(5)15/h4H,2,11H2,1H3
- Stored Murcko scaffold
- n1nc2ccnn2cc1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.291
- 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 · 4260888
Mitochondrial Fusion
Dataset #19 · 4260888