Molecule card · MolClass #47775
17401422
17401422: 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
- 17401422Mitochondrial Fusion · compound_name
- MolClass ID
- 47775
- InChIKey
- WHTXJHNIWIEXAU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)NC(=O)C23(CCC(C)(C2Br)C3(C)(C))
- Standard InChI
- InChI=1S/C17H22BrNO/c1-11-6-5-7-12(10-11)19-14(20)17-9-8-16(4,13(17)18)15(17,2)3/h5-7,10,13H,8-9H2,1-4H3,(H,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C23CCC(C2)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.563
- 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 · 17401422