Molecule card · MolClass #37639
860512
860512: 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
- 860512Mitochondrial Fusion · compound_name
- MolClass ID
- 37639
- InChIKey
- UJDFXUUPWFJRGV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)n2c3ccncc3(nc2(c1cccnc1))
- Standard InChI
- InChI=1S/C14H14N4/c1-10(2)18-13-5-7-16-9-12(13)17-14(18)11-4-3-6-15-8-11/h3-10H,1-2H3
- Stored Murcko scaffold
- n1ccc2[nH]c(nc2c1)-c3cnccc3
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
- 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
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.953
- 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 · 860512