Molecule card · MolClass #51270
17387638
17387638: 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
- 17387638Mitochondrial Fusion · compound_name
- MolClass ID
- 51270
- InChIKey
- NJMSNGAKLKUDQT-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(nc(n1)Oc3ccccc3(C(=O)Oc2cccc(C)c2))OC
- Standard InChI
- InChI=1S/C20H18N2O5/c1-13-7-6-8-14(11-13)26-19(23)15-9-4-5-10-16(15)27-20-21-17(24-2)12-18(22-20)25-3/h4-12H,1-3H3
- Stored Murcko scaffold
- n1cccnc1Oc2ccccc2[CH]Oc3ccccc3
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.163
- 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 · 17387638