Molecule card · MolClass #26942
24818009
24818009: 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
- 24818009Antifungal Pump Inhibitors · compound_name24818009Mitochondrial Fusion · compound_name
- MolClass ID
- 26942
- InChIKey
- BIWRJKPISBSCHS-BHNWBGBOSA-N
- Canonical SMILES
- O=C(O)C2C3CC3(CN2(c1ncccc1[N+](=O)[O-]))
- Standard InChI
- InChI=1S/C11H11N3O4/c15-11(16)9-7-4-6(7)5-13(9)10-8(14(17)18)2-1-3-12-10/h1-3,6-7,9H,4-5H2,(H,15,16)/t6-,7-,9+/m1/s1
- Stored Murcko scaffold
- n1ccccc1N2CC3CC3C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.606
- 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 · 24818009
Mitochondrial Fusion
Dataset #19 · 24818009