Molecule card · MolClass #49246
24816303
24816303: 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
- 24816303Mitochondrial Fusion · compound_name
- MolClass ID
- 49246
- InChIKey
- WXYOUFIOUZEKPE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nnc(o1)C2=COCCO2)c3ccc(cc3)Cc4ccccc4
- Standard InChI
- InChI=1S/C20H17N3O4/c24-18(21-20-23-22-19(27-20)17-13-25-10-11-26-17)16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,21,23,24)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2ccc(cc2)Cc3ccccc3)C=4OCCOC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.91
- 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 · 24816303