Molecule card · MolClass #25583
857344
857344: 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
- 857344Antifungal Pump Inhibitors · compound_name857344Mitochondrial Fusion · compound_name
- MolClass ID
- 25583
- InChIKey
- PABXNIVMTDYVDL-QPJJXVBHSA-N
- Canonical SMILES
- ON=C1CC(O)Cc2nonc12
- Standard InChI
- InChI=1S/C6H7N3O3/c10-3-1-4(7-11)6-5(2-3)8-12-9-6/h3,10-11H,1-2H2/b7-4+
- Stored Murcko scaffold
- n1onc2c1[CH]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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 169.138 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.062
- 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 · 857344
Mitochondrial Fusion
Dataset #19 · 857344