Molecule card · MolClass #41806
4255888
4255888: 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
- 4255888Mitochondrial Fusion · compound_name
- MolClass ID
- 41806
- InChIKey
- ZDFSRZOEMLNZQI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc6c(c1)nnn6(Cc5nnc4n5(nc(c2ccc3OCCOc3(c2))s4))
- Standard InChI
- InChI=1S/C18H13N7O2S/c1-2-4-13-12(3-1)19-23-24(13)10-16-20-21-18-25(16)22-17(28-18)11-5-6-14-15(9-11)27-8-7-26-14/h1-6,9H,7-8,10H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)-c3ccc4OCCOc4c3)Cn5nnc6ccccc65
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.169
- 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 · 4255888