Molecule card · MolClass #41214
17514070
17514070: 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
- 17514070Mitochondrial Fusion · compound_name
- MolClass ID
- 41214
- InChIKey
- SPGLQAIXLCPDNR-UHFFFAOYSA-O
- Canonical SMILES
- O=C(C[n+]3cc(c1ccc(F)cc1)n2CCCc23)Nc4nc(cs4)c5ccc(F)cc5
- Standard InChI
- InChI=1S/C23H18F2N4OS/c24-17-7-3-15(4-8-17)19-14-31-23(26-19)27-21(30)13-28-12-20(29-11-1-2-22(28)29)16-5-9-18(25)10-6-16/h3-10,12,14H,1-2,11,13H2/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
- 437.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.941
- 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 · 17514070