Molecule card · MolClass #40379
17513062
17513062: 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
- 17513062Mitochondrial Fusion · compound_name
- MolClass ID
- 40379
- InChIKey
- XBEKCRFJDZYVTB-UHFFFAOYSA-O
- Canonical SMILES
- O=C(C[n+]3cc(c1ccccc1)n2CCCc23)Nc4nc(cs4)c5ccc(F)cc5
- Standard InChI
- InChI=1S/C23H19FN4OS/c24-18-10-8-16(9-11-18)19-15-30-23(25-19)26-21(29)14-27-13-20(17-5-2-1-3-6-17)28-12-4-7-22(27)28/h1-3,5-6,8-11,13,15H,4,7,12,14H2/p+1
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]C[n+]3cc(-c4ccccc4)n5c3CCC5
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.78
- 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 · 17513062