Molecule card · MolClass #52513
844599
844599: 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
- 844599Mitochondrial Fusion · compound_name
- MolClass ID
- 52513
- InChIKey
- CRVHXDDCXYMEDM-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(c2nnnn2(CC1CCCO1))N3CCN(CC3)c4cc(ccc4(C))Cl
- Standard InChI
- InChI=1S/C21H31ClN6O/c1-3-5-19(21-23-24-25-28(21)15-18-6-4-13-29-18)26-9-11-27(12-10-26)20-14-17(22)8-7-16(20)2/h7-8,14,18-19H,3-6,9-13,15H2,1-2H3
- Stored Murcko scaffold
- n1nc(n(n1)CC2OCCC2)CN3CCN(c4ccccc4)CC3
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.
- 850830#52465
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.964 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.556
- 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 · 844599