Molecule card · MolClass #40789
14740173
14740173: 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
- 14740173Mitochondrial Fusion · compound_name
- MolClass ID
- 40789
- InChIKey
- MDDRWSNZRGJWKC-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc1cc(ccc1c3(CC(=O)NC2CC(C)(C)NC(C)(C)C2))Br
- Standard InChI
- InChI=1S/C22H29BrN2O2/c1-21(2)12-16(13-22(3,4)25-21)24-20(26)11-18-17-8-7-15(23)10-14(17)6-9-19(18)27-5/h6-10,16,25H,11-13H2,1-5H3,(H,24,26)
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2C[CH]NC3CCNCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.129
- 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 · 14740173