Molecule card · MolClass #28519
24836709
24836709: 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
- 24836709Antifungal Pump Inhibitors · compound_name24836709Mitochondrial Fusion · compound_name
- MolClass ID
- 28519
- InChIKey
- PLUZKUCQLRDOKK-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN(C(=O)c2ccccc12)c3ccc(nn3)Cl
- Standard InChI
- InChI=1S/C13H9ClN4O/c1-8-9-4-2-3-5-10(9)13(19)18(17-8)12-7-6-11(14)15-16-12/h2-7H,1H3
- Stored Murcko scaffold
- n1nc(ccc1)N2N=Cc3ccccc3[CH]2
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
- 5
- 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
- 58.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.69 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.97
- 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 · 24836709
Mitochondrial Fusion
Dataset #19 · 24836709