Molecule card · MolClass #50865
17415724
17415724: 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
- 17415724Mitochondrial Fusion · compound_name
- MolClass ID
- 50865
- InChIKey
- FWARKQAKPIPKQZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C6Nc1ccc(F)cc1C36(Nc2ccccc2c4nnc(nc4(O3))SCc5ccccc5Cl)
- Standard InChI
- InChI=1S/C24H15ClFN5O2S/c25-17-7-3-1-5-13(17)12-34-23-28-21-20(30-31-23)15-6-2-4-8-18(15)29-24(33-21)16-11-14(26)9-10-19(16)27-22(24)32/h1-11,29H,12H2,(H,27,32)
- Stored Murcko scaffold
- n1nc-2c(nc1SCc3ccccc3)OC4([CH]Nc5ccccc54)Nc6ccccc26
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 491.927 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.014
- 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 · 17415724