Molecule card · MolClass #44771
24809738
24809738: 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
- 24809738Mitochondrial Fusion · compound_name
- MolClass ID
- 44771
- InChIKey
- GBJAPPMPLOVATE-UHFFFAOYSA-N
- Canonical SMILES
- CC=4N=C1CCCC(O)=C1C(C2=COc3ccccc3(C2(=O)))C=4C(=O)OCCOc5ccccc5
- Standard InChI
- InChI=1S/C28H25NO6/c1-17-24(28(32)34-15-14-33-18-8-3-2-4-9-18)25(26-21(29-17)11-7-12-22(26)30)20-16-35-23-13-6-5-10-19(23)27(20)31/h2-6,8-10,13,16,25,30H,7,11-12,14-15H2,1H3
- Stored Murcko scaffold
- N=1C=C([CH]OCCOc2ccccc2)C(C3=COc4ccccc4[CH]3)C5=CCCCC15
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.307
- 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 · 24809738