Molecule card · MolClass #42793
17411611
17411611: 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
- 17411611Mitochondrial Fusion · compound_name
- MolClass ID
- 42793
- InChIKey
- YEINLMJUZDUWJU-XDHOZWIPSA-N
- Canonical SMILES
- COc3cc(O)oc3(C=Nc1ccc(cc1)Oc2ccccc2)
- Standard InChI
- InChI=1S/C18H15NO4/c1-21-16-11-18(20)23-17(16)12-19-13-7-9-15(10-8-13)22-14-5-3-2-4-6-14/h2-12,20H,1H3/b19-12+
- Stored Murcko scaffold
- N(=Cc1occc1)c2ccc(Oc3ccccc3)cc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.883
- 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 · 17411611