Molecule card · MolClass #36590
845394
845394: 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
- 845394Mitochondrial Fusion · compound_name
- MolClass ID
- 36590
- InChIKey
- ONWDLTBSWXSNBZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc4c5ccccc5(NC(c1ccc2OCOc2(c1))n4(n3))
- Standard InChI
- InChI=1S/C18H15N3O2/c1-11-8-15-13-4-2-3-5-14(13)19-18(21(15)20-11)12-6-7-16-17(9-12)23-10-22-16/h2-9,18-19H,10H2,1H3
- Stored Murcko scaffold
- n1ccc2-c3ccccc3NC(c4ccc5OCOc5c4)n12
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.
- 842385#26242
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.448
- 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 · 845394