Molecule card · MolClass #51766
14729775
14729775: 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
- 14729775Mitochondrial Fusion · compound_name
- MolClass ID
- 51766
- InChIKey
- IDFABWNHHWWLSC-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C1(CCN(CC1)c2nc(cs2)c3ccc(cc3)Br)N4CCCCC4
- Standard InChI
- InChI=1S/C20H25BrN4OS/c21-16-6-4-15(5-7-16)17-14-27-19(23-17)24-12-8-20(9-13-24,18(22)26)25-10-2-1-3-11-25/h4-7,14H,1-3,8-13H2,(H2,22,26)
- Stored Murcko scaffold
- n1c(csc1N2CCC(N3CCCCC3)CC2)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.652
- 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 · 14729775