Molecule card · MolClass #43955
865889
865889: 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
- 865889Mitochondrial Fusion · compound_name
- MolClass ID
- 43955
- InChIKey
- XNTYGTIXNHKBCE-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=C(Cn1ccnc1)c3cc4CCCc4(cc3(O2))
- Standard InChI
- InChI=1S/C16H14N2O2/c19-16-8-13(9-18-5-4-17-10-18)14-6-11-2-1-3-12(11)7-15(14)20-16/h4-8,10H,1-3,9H2
- Stored Murcko scaffold
- n1ccn(c1)CC2=C[CH]Oc3cc4c(cc32)CCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.576
- 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 · 865889