Molecule card · MolClass #26472
24807765
24807765: 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
- 24807765Antifungal Pump Inhibitors · compound_name24807765Mitochondrial Fusion · compound_name
- MolClass ID
- 26472
- InChIKey
- WCONCJOQCAAEKO-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc1ccccc1C3=NNC(=O)C3(=N2))
- Standard InChI
- InChI=1S/C13H13N3O/c1-13(2)7-8-5-3-4-6-9(8)10-11(14-13)12(17)16-15-10/h3-6H,7H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- n1[nH]cc2=NCCc3ccccc3-c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.194
- 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 · 24807765
Mitochondrial Fusion
Dataset #19 · 24807765