Molecule card · MolClass #51174
17402814
17402814: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17402814Mitochondrial Fusion · compound_name
- MolClass ID
- 51174
- InChIKey
- YYWFBATXFXUFPP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3nc(C)ncc3(N=Nc2ccccc2)
- Standard InChI
- InChI=1S/C18H16N4O/c1-13-19-12-17(22-21-15-6-4-3-5-7-15)18(20-13)14-8-10-16(23-2)11-9-14/h3-12H,1-2H3
- Stored Murcko scaffold
- n1cnc(c(N=Nc2ccccc2)c1)-c3ccccc3
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.
- 17402581#30165
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 59.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.106
- 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.
Mitochondrial Fusion
Dataset #19 · 17402814