Molecule card · MolClass #44986
24786130
24786130: 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
- 24786130Mitochondrial Fusion · compound_name
- MolClass ID
- 44986
- InChIKey
- WBFAQSDDNVSJKQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn3cc(CN2CCCO2)c(n3)c4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C21H21N3O3/c1-2-5-16(6-3-1)12-23-13-18(14-24-9-4-10-27-24)21(22-23)17-7-8-19-20(11-17)26-15-25-19/h1-3,5-8,11,13H,4,9-10,12,14-15H2
- Stored Murcko scaffold
- n1c(-c2ccc3OCOc3c2)c(cn1Cc4ccccc4)CN5OCCC5
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
- 1
- 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
- 48.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.215
- 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 · 24786130