Molecule card · MolClass #33878
858833
858833: 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
- 858833Antifungal Pump Inhibitors · compound_name858833Mitochondrial Fusion · compound_name
- MolClass ID
- 33878
- InChIKey
- JSCDLDXDDDPKAE-VCHYOVAHSA-N
- Canonical SMILES
- COc3cccc(C=NN2C(C)=Nc1ccccc1C2(=O))c3(O)
- Standard InChI
- InChI=1S/C17H15N3O3/c1-11-19-14-8-4-3-7-13(14)17(22)20(11)18-10-12-6-5-9-15(23-2)16(12)21/h3-10,21H,1-2H3/b18-10+
- Stored Murcko scaffold
- N1=CN(N=Cc2ccccc2)[CH]c3ccccc13
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.
- 3027305#16782
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 74.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.635
- 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 · 858833
Mitochondrial Fusion
Dataset #19 · 858833