Molecule card · MolClass #31562
4261381
4261381: 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
- 4261381Antifungal Pump Inhibitors · compound_name4261381Mitochondrial Fusion · compound_name
- MolClass ID
- 31562
- InChIKey
- ZYJPTPAMMXWJQT-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(C)N(C#N)c1nc(C)nc(C)n1
- Standard InChI
- InChI=1S/C10H13N5O2/c1-6(9(16)17-4)15(5-11)10-13-7(2)12-8(3)14-10/h6H,1-4H3
- Stored Murcko scaffold
- n1cncnc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.491
- 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 · 4261381
Mitochondrial Fusion
Dataset #19 · 4261381