Molecule card · MolClass #52347
861856
861856: 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
- 861856Mitochondrial Fusion · compound_name
- MolClass ID
- 52347
- InChIKey
- HERBSDRNILRYIV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4cc(CN(C(=O)c1ccco1)c2ccccc2(C))c(O)nc4(c3)
- Standard InChI
- InChI=1S/C23H20N2O3/c1-15-9-10-17-13-18(22(26)24-19(17)12-15)14-25(20-7-4-3-6-16(20)2)23(27)21-8-5-11-28-21/h3-13H,14H2,1-2H3,(H,24,26)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)CN([CH]c3occc3)c4ccccc4
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
- 4
- 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
- 66.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.633
- 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 · 861856