Molecule card · MolClass #52442
853207
853207: 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
- 853207Mitochondrial Fusion · compound_name
- MolClass ID
- 52442
- InChIKey
- HFGUZPUSTSLYOX-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(C)n4nnnc4(C(c1cccs1)N2CC=C(CC2)c3ccc(F)cc3)
- Standard InChI
- InChI=1S/C22H26FN5S/c1-4-22(2,3)28-21(24-25-26-28)20(19-6-5-15-29-19)27-13-11-17(12-14-27)16-7-9-18(23)10-8-16/h5-11,15,20H,4,12-14H2,1-3H3
- Stored Murcko scaffold
- n1n[nH]c(n1)C(c2sccc2)N3CC=C(c4ccccc4)CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.54
- 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 · 853207