Molecule card · MolClass #26779
4251522
4251522: 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
- 4251522Antifungal Pump Inhibitors · compound_name4251522Mitochondrial Fusion · compound_name
- MolClass ID
- 26779
- InChIKey
- APBPWHQRYWSELZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCn1nnc(N)n1
- Standard InChI
- InChI=1S/C6H11N5O2/c1-2-13-5(12)3-4-11-9-6(7)8-10-11/h2-4H2,1H3,(H2,7,9)
- Stored Murcko scaffold
- n1n[nH]nc1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 185.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.036
- 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 · 4251522
Mitochondrial Fusion
Dataset #19 · 4251522