Molecule card · MolClass #50938
17413887
17413887: 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
- 17413887Mitochondrial Fusion · compound_name
- MolClass ID
- 50938
- InChIKey
- LDGNVSYTILRGDO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=CN(C=C(C(=O)OCC)C2(c1cc(OC)c(O)c(c1)[N+](=O)[O-]))c3cccc(F)c3
- Standard InChI
- InChI=1S/C24H23FN2O8/c1-4-34-23(29)17-12-26(16-8-6-7-15(25)11-16)13-18(24(30)35-5-2)21(17)14-9-19(27(31)32)22(28)20(10-14)33-3/h6-13,21,28H,4-5H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=CC(C=C2)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.
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.951
- 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 · 17413887