Molecule card · MolClass #41568
17408327
17408327: 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
- 17408327Mitochondrial Fusion · compound_name
- MolClass ID
- 41568
- InChIKey
- PQUKQFYAORHKTG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc3c(cc1(C))[n+](C)cn3(CC(O)COCc2ccccc2)
- Standard InChI
- InChI=1S/C20H25N2O2/c1-15-9-19-20(10-16(15)2)22(14-21(19)3)11-18(23)13-24-12-17-7-5-4-6-8-17/h4-10,14,18,23H,11-13H2,1-3H3/q+1
- Stored Murcko scaffold
- O(Cc1ccccc1)CCCn2c[nH+]c3ccccc32
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
- 38.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.467
- 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 · 17408327