Molecule card · MolClass #30559
24818680
24818680: 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
- 24818680Antifungal Pump Inhibitors · compound_name24818680Mitochondrial Fusion · compound_name
- MolClass ID
- 30559
- InChIKey
- BKKUMKNIRBIPHM-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NN=COc2ccccc12
- Standard InChI
- InChI=1S/C8H6N2O2/c11-8-6-3-1-2-4-7(6)12-5-9-10-8/h1-5H,(H,10,11)
- Stored Murcko scaffold
- N1=COc2ccccc2[CH]N1
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.
- 24818199#37136
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 162.146 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.825
- 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 · 24818680
Mitochondrial Fusion
Dataset #19 · 24818680