Molecule card · MolClass #52520
844333
844333: 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
- 844333Mitochondrial Fusion · compound_name
- MolClass ID
- 52520
- InChIKey
- AIMFEWLIPNKZOB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(c1nnnn1C(C)(C)C)N2CCN(CC2)c3cccc(c3)Cl
- Standard InChI
- InChI=1S/C19H29ClN6/c1-14(2)17(18-21-22-23-26(18)19(3,4)5)25-11-9-24(10-12-25)16-8-6-7-15(20)13-16/h6-8,13-14,17H,9-12H2,1-5H3
- Stored Murcko scaffold
- n1n[nH]c(n1)CN2CCN(c3ccccc3)CC2
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.
- 852665#52451
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.927 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.005
- 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 · 844333