Molecule card · MolClass #39047
863204
863204: 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
- 863204Mitochondrial Fusion · compound_name
- MolClass ID
- 39047
- InChIKey
- SIWIBKCIBLOQKD-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(c1ccc(cc1)Cl)n3nc(nc3(N2))N5C(=O)c4ccccc4C5(=O)
- Standard InChI
- InChI=1S/C19H12ClN5O3/c20-11-7-5-10(6-8-11)14-9-15(26)21-18-22-19(23-25(14)18)24-16(27)12-3-1-2-4-13(12)17(24)28/h1-8,14H,9H2,(H,21,22,23,26)
- Stored Murcko scaffold
- n1c(nn2c1N[CH]CC2c3ccccc3)-n4cc5ccccc5c4
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.
- 859284#39386
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.784 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.766
- 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 · 863204