Molecule card · MolClass #40589
17514178
17514178: 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
- 17514178Mitochondrial Fusion · compound_name
- MolClass ID
- 40589
- InChIKey
- ZUCBVMVTKQNQMM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]3cc(c1ccc(F)cc1)n2CCCc23)N6c4ccccc4Sc5ccccc56
- Standard InChI
- InChI=1S/C26H21FN3OS/c27-19-13-11-18(12-14-19)22-16-28(25-10-5-15-29(22)25)17-26(31)30-20-6-1-3-8-23(20)32-24-9-4-2-7-21(24)30/h1-4,6-9,11-14,16H,5,10,15,17H2/q+1
- Stored Murcko scaffold
- S1c2ccccc2N([CH]C[n+]3cc(-c4ccccc4)n5c3CCC5)c6ccccc16
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.825
- 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 · 17514178