Molecule card · MolClass #52488
848550
848550: 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
- 848550Mitochondrial Fusion · compound_name
- MolClass ID
- 52488
- InChIKey
- GCHOEGFEDCLDHD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)cc(c1)N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc3cc(C)on3
- Standard InChI
- InChI=1S/C23H30N4O5/c1-15-9-16(2)11-18(10-15)27(14-22(29)24-13-19-5-4-8-31-19)23(30)7-6-21(28)25-20-12-17(3)32-26-20/h9-12,19H,4-8,13-14H2,1-3H3,(H,24,29)(H,25,26,28)
- Stored Murcko scaffold
- n1occc1N[CH]CC[CH]N(c2ccccc2)C[CH]NCC3OCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.826
- 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 · 848550