Molecule card · MolClass #52303
864428
864428: 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
- 864428Mitochondrial Fusion · compound_name
- MolClass ID
- 52303
- InChIKey
- YTJICBPTPGECTE-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCc4c1c3c5ncnn5(c(NCc2ccco2)nc3s4)
- Standard InChI
- InChI=1S/C17H17N5OS/c1-10-4-2-6-12-13(10)14-15-19-9-20-22(15)17(21-16(14)24-12)18-8-11-5-3-7-23-11/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,18,21)
- Stored Murcko scaffold
- n1cnn2c(nc3sc4c(c3c12)CCCC4)NCc5occc5
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.
- 864143#27445
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.436
- 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 · 864428