Molecule card · MolClass #51189
17403398
17403398: 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
- 17403398Mitochondrial Fusion · compound_name
- MolClass ID
- 51189
- InChIKey
- ZLYPXKYAVPZGFR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCCCC1)Nc3ccc(cc3(C(=O)c2ccccc2Cl))Br
- Standard InChI
- InChI=1S/C20H20BrClN2O2/c21-14-8-9-18(23-19(25)13-24-10-4-1-5-11-24)16(12-14)20(26)15-6-2-3-7-17(15)22/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccccc2N[CH]CN3CCCCC3
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
- 4
- 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
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.742 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.068
- 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 · 17403398