Molecule card · MolClass #52489
848363
848363: 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
- 848363Mitochondrial Fusion · compound_name
- MolClass ID
- 52489
- InChIKey
- NXRKXQLWXYVWIY-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(=O)C3=C(N=C1(NCCCO))c4ccccc4(CC23(CCCCC2))
- Standard InChI
- InChI=1S/C21H27N3O2/c1-24-19(26)17-18(23-20(24)22-12-7-13-25)16-9-4-3-8-15(16)14-21(17)10-5-2-6-11-21/h3-4,8-9,25H,2,5-7,10-14H2,1H3,(H,22,23)
- Stored Murcko scaffold
- n1cnc2-c3ccccc3CC4(c2c1)CCCCC4
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.
- 1223759#13403
- 14727037#26440
- 14727043#45280
- NC(=O)CSC1=NC2c3ccccc3CC3(CCCCC3)C=2C(=O)N1CC=C#151389
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 64.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.003
- 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 · 848363