Molecule card · MolClass #25890
848134
848134: 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
- 848134Antifungal Pump Inhibitors · compound_name848134Mitochondrial Fusion · compound_name
- MolClass ID
- 25890
- InChIKey
- YERYPWSFWAQUAK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nonc2(OCCn1nnnc1(N))
- Standard InChI
- InChI=1S/C6H9N7O2/c1-4-5(10-15-9-4)14-3-2-13-6(7)8-11-12-13/h2-3H2,1H3,(H2,7,8,12)
- Stored Murcko scaffold
- n1ncn(n1)CCOc2nonc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.182 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.1
- 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 · 848134
Mitochondrial Fusion
Dataset #19 · 848134