Molecule card · MolClass #50322
17515645
17515645: 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
- 17515645Mitochondrial Fusion · compound_name
- MolClass ID
- 50322
- InChIKey
- FQXIHYRHMIGVLB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CCN(CC2)c3c5cc(ccc5(ncc3S(=O)(=O)c4ccccc4))OC
- Standard InChI
- InChI=1S/C27H27N3O4S/c1-33-21-10-8-20(9-11-21)29-14-16-30(17-15-29)27-24-18-22(34-2)12-13-25(24)28-19-26(27)35(31,32)23-6-4-3-5-7-23/h3-13,18-19H,14-17H2,1-2H3
- Stored Murcko scaffold
- n1cc(Sc2ccccc2)c(c3ccccc13)N4CCN(c5ccccc5)CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.588 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.189
- 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 · 17515645