Molecule card · MolClass #47731
4252198
4252198: 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
- 4252198Mitochondrial Fusion · compound_name
- MolClass ID
- 47731
- InChIKey
- LBGRMFZMGCOJOL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)C3C(=C(C)Nc2nnnn23)C(=O)Nc4ccccc4(OC)
- Standard InChI
- InChI=1S/C21H22N6O4/c1-12-18(20(28)23-15-7-5-6-8-16(15)30-3)19(27-21(22-12)24-25-26-27)14-10-9-13(29-2)11-17(14)31-4/h5-11,19H,1-4H3,(H,23,28)(H,22,24,26)
- Stored Murcko scaffold
- n1nc2NC=C([CH]Nc3ccccc3)C(c4ccccc4)n2n1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.107
- 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 · 4252198