Molecule card · MolClass #27578
857224
857224: 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
- 857224Antifungal Pump Inhibitors · compound_name857224Mitochondrial Fusion · compound_name
- MolClass ID
- 27578
- InChIKey
- BJIXGJNMHUVHDB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(c[n+]1([O-]))c2ccccc2
- Standard InChI
- InChI=1S/C10H9N3O/c1-8-11-12-10(7-13(8)14)9-5-3-2-4-6-9/h2-7H,1H3
- Stored Murcko scaffold
- n1nc(c[nH+]c1)-c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 187.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.808
- 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 · 857224
Mitochondrial Fusion
Dataset #19 · 857224