Molecule card · MolClass #27653
856132
856132: 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
- 856132Antifungal Pump Inhibitors · compound_name856132Mitochondrial Fusion · compound_name
- MolClass ID
- 27653
- InChIKey
- NWYYWJWDBAJZCN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2c(C#N)c(C#N)c1nc(C)cc(C)n12
- Standard InChI
- InChI=1S/C13H12N4O/c1-4-18-13-11(7-15)10(6-14)12-16-8(2)5-9(3)17(12)13/h5H,4H2,1-3H3
- Stored Murcko scaffold
- n1cccn2cccc12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.131
- 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 · 856132
Mitochondrial Fusion
Dataset #19 · 856132