Molecule card · MolClass #51058
17413028
17413028: 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
- 17413028Mitochondrial Fusion · compound_name
- MolClass ID
- 51058
- InChIKey
- LPGGMRAUGFUFMF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccc(cc1)Cl)c3ccccc3(Oc2ccccc2)
- Standard InChI
- InChI=1S/C20H16ClNO2/c21-16-12-10-15(11-13-16)14-22-20(23)18-8-4-5-9-19(18)24-17-6-2-1-3-7-17/h1-13H,14H2,(H,22,23)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccccc2[CH]NCc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.8 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.24
- 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 · 17413028