Molecule card · MolClass #40365
24813117
24813117: 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
- 24813117Mitochondrial Fusion · compound_name
- MolClass ID
- 40365
- InChIKey
- FGJOAUDRAULEGB-UHFFFAOYSA-O
- Canonical SMILES
- CCc2ccc3OC(=CC(=[N+]c1cccc(c1)C(=O)O)c3(c2))c4ccc(cc4)OC
- Standard InChI
- InChI=1S/C25H21NO4/c1-3-16-7-12-23-21(13-16)22(26-19-6-4-5-18(14-19)25(27)28)15-24(30-23)17-8-10-20(29-2)11-9-17/h4-15H,3H2,1-2H3,(H,27,28)/p+1
- Stored Murcko scaffold
- O1c2ccccc2C(C=C1c3ccccc3)=[NH+]c4ccccc4
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
- 2
- 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
- 69.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.162
- 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 · 24813117