Molecule card · MolClass #25504
856130
856130: 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
- 856130Antifungal Pump Inhibitors · compound_name856130Mitochondrial Fusion · compound_name
- MolClass ID
- 25504
- InChIKey
- PPQQAINRVGQLGC-UHFFFAOYSA-N
- Canonical SMILES
- OC1Cn2ccc[n+]2(C1)
- Standard InChI
- InChI=1S/C6H9N2O/c9-6-4-7-2-1-3-8(7)5-6/h1-3,6,9H,4-5H2/q+1
- Stored Murcko scaffold
- c1cn2[n+](c1)CCC2
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
- 1
- 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
- 29.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 125.149 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.859
- 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 · 856130
Mitochondrial Fusion
Dataset #19 · 856130