Molecule card · MolClass #51457
14743176
14743176: 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
- 14743176Mitochondrial Fusion · compound_name
- MolClass ID
- 51457
- InChIKey
- WLISNYPSQRCRJY-KEBDBYFISA-N
- Canonical SMILES
- COc2cc(ccc2(OCc1ccccc1))C=Nn3cnnc3
- Standard InChI
- InChI=1S/C17H16N4O2/c1-22-17-9-15(10-20-21-12-18-19-13-21)7-8-16(17)23-11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b20-10+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccc(OCc3ccccc3)cc2)c1
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.
- 17506937#50632
- C(Oc1ccc(cc1)C=Nn1cnnc1)c1ccccc1#153309
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.249
- 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 · 14743176