Molecule card · MolClass #28843
3715243
3715243: 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
- 3715243Antifungal Pump Inhibitors · compound_name3715243Mitochondrial Fusion · compound_name
- MolClass ID
- 28843
- InChIKey
- YCHYELKXHLWOPF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1cc(O)n2c(C#N)c(C#N)nc2(n1)
- Standard InChI
- InChI=1S/C12H11N5O/c1-12(2,3)9-4-10(18)17-8(6-14)7(5-13)15-11(17)16-9/h4,18H,1-3H3
- Stored Murcko scaffold
- n1cccn2ccnc12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.811
- 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 · 3715243
Mitochondrial Fusion
Dataset #19 · 3715243