Molecule card · MolClass #46266
848106
848106: 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
- 848106Mitochondrial Fusion · compound_name
- MolClass ID
- 46266
- InChIKey
- HJEBPRVKGJEECP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc2cc(c(O)nc12)C(c4nnnn4(CC3CCCO3))N6CCCc5ccccc56
- Standard InChI
- InChI=1S/C26H28N6O2/c1-17-7-4-9-19-15-21(26(33)27-23(17)19)24(31-13-5-10-18-8-2-3-12-22(18)31)25-28-29-30-32(25)16-20-11-6-14-34-20/h2-4,7-9,12,15,20,24H,5-6,10-11,13-14,16H2,1H3,(H,27,33)
- Stored Murcko scaffold
- n1nc(n(n1)CC2OCCC2)C(c3cnc4ccccc4c3)N5c6ccccc6CCC5
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
- 7
- 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
- 89.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.042
- 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 · 848106