Molecule card · MolClass #45108
3711503
3711503: 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
- 3711503Mitochondrial Fusion · compound_name
- MolClass ID
- 45108
- InChIKey
- OQKDTIZLKAFOAV-UHFFFAOYSA-N
- Canonical SMILES
- Cn4c5ccccc5(nc4(C=3C(=O)CN(c1ccc2OCCOc2(c1))C=3(N)))
- Standard InChI
- InChI=1S/C20H18N4O3/c1-23-14-5-3-2-4-13(14)22-20(23)18-15(25)11-24(19(18)21)12-6-7-16-17(10-12)27-9-8-26-16/h2-7,10H,8-9,11,21H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C3=CN(c4ccc5OCCOc5c4)C[CH]3
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
- 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
- 82.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.397
- 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 · 3711503