Molecule card · MolClass #33817
24820237
24820237: 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
- 24820237Antifungal Pump Inhibitors · compound_name24820237Mitochondrial Fusion · compound_name
- MolClass ID
- 33817
- InChIKey
- KQJYRGUCGGJASS-MNDPQUGUSA-N
- Canonical SMILES
- O=C(ON=C3C(=O)N(c1ccccc1)c2ccccc23)C4CC4
- Standard InChI
- InChI=1S/C18H14N2O3/c21-17-16(19-23-18(22)12-10-11-12)14-8-4-5-9-15(14)20(17)13-6-2-1-3-7-13/h1-9,12H,10-11H2/b19-16-
- Stored Murcko scaffold
- N(O[CH]C1CC1)=C2[CH]N(c3ccccc3)c4ccccc24
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
- 3
- 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
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.207
- 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 · 24820237
Mitochondrial Fusion
Dataset #19 · 24820237