Molecule card · MolClass #25549
24814439
24814439: 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
- 24814439Antifungal Pump Inhibitors · compound_name24814439Mitochondrial Fusion · compound_name
- MolClass ID
- 25549
- InChIKey
- OUNXXBYNOUBNPF-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(nn2cnnc12)Cl
- Standard InChI
- InChI=1S/C5H3ClN4/c6-4-1-2-5-8-7-3-10(5)9-4/h1-3H
- Stored Murcko scaffold
- n1nc2cccnn2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 154.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.041
- 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 · 24814439
Mitochondrial Fusion
Dataset #19 · 24814439