Molecule card · MolClass #48583
24821779
24821779: 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
- 24821779Mitochondrial Fusion · compound_name
- MolClass ID
- 48583
- InChIKey
- GGLHWMZKTXXAPA-NTEUORMPSA-N
- Canonical SMILES
- COc1cc(ccc1(OCC(N)=O))C=C3C(=O)NN(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C19H17N3O5/c1-26-16-10-12(7-8-15(16)27-11-17(20)23)9-14-18(24)21-22(19(14)25)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,20,23)(H,21,24)/b14-9+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]NN([CH]2)c3ccccc3
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.
- 1950334#16743
- 1923886#17116
- ZINC03002579#23567
- 2082-0084#24630
- 49645156#30266
- 24803505#30375
- 24803698#46822
- 24786856#48590
- COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O#151294
- CC(C)c1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O#153491
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.295
- 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 · 24821779