Molecule card · MolClass #17699
1912051
1912051: 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
- 24818174Mitochondrial Fusion · compound_name
- MolClass ID
- 17699
- InChIKey
- WCCOELBOBWGEFZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)CN3C(=O)c2ccccc2n4nc(C)cc34
- Standard InChI
- InChI=1S/C19H17N3O2/c1-13-10-18-21(12-14-6-5-7-15(11-14)24-2)19(23)16-8-3-4-9-17(16)22(18)20-13/h3-11H,12H2,1-2H3
- Stored Murcko scaffold
- n1ccc2n1-c3ccccc3[CH]N2Cc4ccccc4
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.
- 24817973#33764
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.695
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1912051
Mitochondrial Fusion
Dataset #19 · 24818174