Molecule card · MolClass #42401
4258825
4258825: 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
- 4258825Mitochondrial Fusion · compound_name
- MolClass ID
- 42401
- InChIKey
- HNNANRHXMKWEDQ-UHFFFAOYSA-N
- Canonical SMILES
- OCCNc3nc1ccccc1n3(c2ccccc2)
- Standard InChI
- InChI=1S/C15H15N3O/c19-11-10-16-15-17-13-8-4-5-9-14(13)18(15)12-6-2-1-3-7-12/h1-9,19H,10-11H2,(H,16,17)
- Stored Murcko scaffold
- n1cn(-c2ccccc2)c3ccccc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.616
- 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 · 4258825