Molecule card · MolClass #39489
863972
863972: 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
- 863972Mitochondrial Fusion · compound_name
- MolClass ID
- 39489
- InChIKey
- LXGKEIZAHUPUSM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2c(c1)nc3c(O)n(cnc23)Cc4ccccn4
- Standard InChI
- InChI=1S/C17H14N4O/c1-11-5-6-13-14(8-11)20-16-15(13)19-10-21(17(16)22)9-12-4-2-3-7-18-12/h2-8,10,22H,9H2,1H3
- Stored Murcko scaffold
- n1ccccc1Cn2cnc3-c(nc4ccccc43)c2
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.
- 857105#42445
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
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.897
- 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 · 863972