Molecule card · MolClass #51029
17411522
17411522: 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
- 17411522Mitochondrial Fusion · compound_name
- MolClass ID
- 51029
- InChIKey
- IDORJFJJBZIYQI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)Br)c2cccn2c3ncc(cc3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C17H10BrClF3N3O/c18-11-3-5-12(6-4-11)24-16(26)14-2-1-7-25(14)15-13(19)8-10(9-23-15)17(20,21)22/h1-9H,(H,24,26)
- Stored Murcko scaffold
- n1ccccc1-n2cccc2[CH]Nc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.633 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.494
- 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 · 17411522