Molecule card · MolClass #44332
17401952
17401952: 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
- 17401952Mitochondrial Fusion · compound_name
- MolClass ID
- 44332
- InChIKey
- ILECNSXOIJSCDA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(c2cccnc12)Br)c4ccc(Cn3cc(cn3)[N+](=O)[O-])o4
- Standard InChI
- InChI=1S/C18H12BrN5O4/c19-14-4-5-15(17-13(14)2-1-7-20-17)22-18(25)16-6-3-12(28-16)10-23-9-11(8-21-23)24(26)27/h1-9H,10H2,(H,22,25)
- Stored Murcko scaffold
- n1cccc2cccc(N[CH]c3oc(cc3)Cn4nccc4)c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.106
- 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 · 17401952