Molecule card · MolClass #52388
859291
859291: 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
- 859291Mitochondrial Fusion · compound_name
- MolClass ID
- 52388
- InChIKey
- KDAWBLJUYFBYAJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Cn3c(N)c(C(=O)OC)c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C20H18N4O3/c1-26-13-9-7-12(8-10-13)11-24-18(21)16(20(25)27-2)17-19(24)23-15-6-4-3-5-14(15)22-17/h3-10H,11,21H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c1ccn3Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.819
- 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 · 859291