Molecule card · MolClass #43783
17402789
17402789: 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
- 17402789Mitochondrial Fusion · compound_name
- MolClass ID
- 43783
- InChIKey
- MSELVEFUVDXEPF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)N4CCc3c(C)nc2c(cc(cc2c34)OC)OC
- Standard InChI
- InChI=1S/C22H24N2O4/c1-13-16-8-9-24(18-7-6-14(25-2)11-19(18)27-4)22(16)17-10-15(26-3)12-20(28-5)21(17)23-13/h6-7,10-12H,8-9H2,1-5H3
- Stored Murcko scaffold
- n1cc2c(c3ccccc13)N(c4ccccc4)CC2
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.
- 24818936#46906
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.841
- 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 · 17402789