Molecule card · MolClass #46548
4256260
4256260: 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
- 4256260Mitochondrial Fusion · compound_name
- MolClass ID
- 46548
- InChIKey
- QWKLSGFIKAXFMN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cnccn1)c2ccncc2
- Standard InChI
- InChI=1S/C10H8N4O/c15-10(8-1-3-11-4-2-8)14-9-7-12-5-6-13-9/h1-7H,(H,13,14,15)
- Stored Murcko scaffold
- n1ccc(cc1)[CH]Nc2nccnc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.035
- 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 · 4256260