Molecule card · MolClass #52236
3716576
3716576: 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
- 3716576Mitochondrial Fusion · compound_name
- MolClass ID
- 52236
- InChIKey
- IMYGPCCRJQSNBJ-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc6c(cc4(NC(=O)CN3C(=O)NC2(CCc1ccccc12)(C3(=O))))oc5ccccc56
- Standard InChI
- InChI=1S/C26H21N3O5/c1-33-22-12-17-16-7-3-5-9-20(16)34-21(17)13-19(22)27-23(30)14-29-24(31)26(28-25(29)32)11-10-15-6-2-4-8-18(15)26/h2-9,12-13H,10-11,14H2,1H3,(H,27,30)(H,28,32)
- Stored Murcko scaffold
- o1c2ccccc2c3ccc(cc13)N[CH]CN4[CH]NC5([CH]4)c6ccccc6CC5
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.175
- 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 · 3716576