Molecule card · MolClass #36511
862543
862543: 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
- 862543Mitochondrial Fusion · compound_name
- MolClass ID
- 36511
- InChIKey
- XONRNCRBGDQGQO-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nnc3c4cnn(c1ccccc1)c4(ncn23)
- Standard InChI
- InChI=1S/C14H12N6/c1-2-12-17-18-14-11-8-16-20(10-6-4-3-5-7-10)13(11)15-9-19(12)14/h3-9H,2H2,1H3
- Stored Murcko scaffold
- n1nc2c3cnn(c3ncn2c1)-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.
- 862685#25922
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 60.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.448
- 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 · 862543