Molecule card · MolClass #26092
24785329
24785329: 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
- 24785329Antifungal Pump Inhibitors · compound_name24785329Mitochondrial Fusion · compound_name
- MolClass ID
- 26092
- InChIKey
- MJJUAAVBCAZFOR-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])[N-][n+]2cnn(Cc1ccc(cc1)Cl)c2
- Standard InChI
- InChI=1S/C9H8ClN5O2/c10-9-3-1-8(2-4-9)5-13-7-14(6-11-13)12-15(16)17/h1-4,6-7H,5H2
- Stored Murcko scaffold
- n1c[nH+]cn1Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.645 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.717
- 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 · 24785329
Mitochondrial Fusion
Dataset #19 · 24785329