Molecule card · MolClass #29694
856400
856400: 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
- 856400Antifungal Pump Inhibitors · compound_name856400Mitochondrial Fusion · compound_name
- MolClass ID
- 29694
- InChIKey
- QOUUPMQRFFKJRI-UHFFFAOYSA-N
- Canonical SMILES
- CC2N(O)C1CCCCCC1N2(O)
- Standard InChI
- InChI=1S/C9H18N2O2/c1-7-10(12)8-5-3-2-4-6-9(8)11(7)13/h7-9,12-13H,2-6H2,1H3
- Stored Murcko scaffold
- N1CNC2CCCCCC12
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.392
- 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 · 856400
Mitochondrial Fusion
Dataset #19 · 856400