Molecule card · MolClass #52100
4256345
4256345: 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
- 4256345Mitochondrial Fusion · compound_name
- MolClass ID
- 52100
- InChIKey
- AXDXFQBNLBHSOY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc6c(c1)oc2c6(ncnc2N3CCN(CC3)Cc4ccc5OCOc5(c4))
- Standard InChI
- InChI=1S/C22H20N4O3/c1-2-4-17-16(3-1)20-21(29-17)22(24-13-23-20)26-9-7-25(8-10-26)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11,13H,7-10,12,14H2
- Stored Murcko scaffold
- n1cnc(c2oc3ccccc3c12)N4CCN(Cc5ccc6OCOc6c5)CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.116
- 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 · 4256345