Molecule card · MolClass #38064
22414205
22414205: 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
- 22414205Mitochondrial Fusion · compound_name
- MolClass ID
- 38064
- InChIKey
- XGABNDVDMQXJKB-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(O)(N(N=1)C(=O)c3ccc(Cn2cc(c(n2)[N+](=O)[O-])Br)o3)C(F)(F)F
- Standard InChI
- InChI=1S/C14H11BrF3N5O5/c1-7-4-13(25,14(16,17)18)22(19-7)12(24)10-3-2-8(28-10)5-21-6-9(15)11(20-21)23(26)27/h2-3,6,25H,4-5H2,1H3
- Stored Murcko scaffold
- n1cccn1Cc2oc(cc2)[CH]N3N=CCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.253
- 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 · 22414205