Molecule card · MolClass #37537
860229
860229: 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
- 860229Mitochondrial Fusion · compound_name
- MolClass ID
- 37537
- InChIKey
- ZJNUTAGVLKRYRI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Nc2nc1ccccc1n3c(C)nnc23
- Standard InChI
- InChI=1S/C13H15N5/c1-8(2)14-12-13-17-16-9(3)18(13)11-7-5-4-6-10(11)15-12/h4-8H,1-3H3,(H,14,15)
- Stored Murcko scaffold
- n1nc2cnc3ccccc3n2c1
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
- 4
- 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
- 55.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.46
- 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 · 860229