Molecule card · MolClass #43865
856830
856830: 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
- 856830Mitochondrial Fusion · compound_name
- MolClass ID
- 43865
- InChIKey
- XHMCPIHBFUJMPR-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(c1ccccc1)c4OC(N)=C(C#N)C(c2ccco2)c34
- Standard InChI
- InChI=1S/C18H14N4O2/c1-11-15-16(14-8-5-9-23-14)13(10-19)17(20)24-18(15)22(21-11)12-6-3-2-4-7-12/h2-9,16H,20H2,1H3
- Stored Murcko scaffold
- n1cc2c(OC=CC2c3occc3)n1-c4ccccc4
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
- 3
- 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
- 90 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.607
- 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 · 856830