Molecule card · MolClass #39953
857865
857865: 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
- 857865Mitochondrial Fusion · compound_name
- MolClass ID
- 39953
- InChIKey
- TUGABTLPPLKZHC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2cn3nc(C)c(C)nc3(n2)
- Standard InChI
- InChI=1S/C14H14N4O/c1-9-10(2)17-18-8-13(16-14(18)15-9)11-5-4-6-12(7-11)19-3/h4-8H,1-3H3
- Stored Murcko scaffold
- n1ccnn2cc(nc12)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.011
- 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 · 857865