Molecule card · MolClass #26126
4243509
4243509: 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
- 4243509Antifungal Pump Inhibitors · compound_name4243509Mitochondrial Fusion · compound_name
- MolClass ID
- 26126
- InChIKey
- GJYAUNIMZKFPJY-UHFFFAOYSA-N
- Canonical SMILES
- COc2nonc2(NCn1nc(C)cc1(C))
- Standard InChI
- InChI=1S/C9H13N5O2/c1-6-4-7(2)14(11-6)5-10-8-9(15-3)13-16-12-8/h4H,5H2,1-3H3,(H,10,12)
- Stored Murcko scaffold
- n1onc(c1)NCn2nccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.156
- 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 · 4243509
Mitochondrial Fusion
Dataset #19 · 4243509