Molecule card · MolClass #26471
24821669
24821669: 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
- 24821669Antifungal Pump Inhibitors · compound_name24821669Mitochondrial Fusion · compound_name
- MolClass ID
- 26471
- InChIKey
- YEPJRSJNIWBKIY-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccccc1n2cnc(C#N)c2(N)
- Standard InChI
- InChI=1S/C12H12N4O/c1-2-17-11-6-4-3-5-10(11)16-8-15-9(7-13)12(16)14/h3-6,8H,2,14H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)-c2ccccc2
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
- 3
- 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
- 76.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.892
- 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 · 24821669
Mitochondrial Fusion
Dataset #19 · 24821669