Molecule card · MolClass #49911
22411701
22411701: 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
- 22411701Mitochondrial Fusion · compound_name
- MolClass ID
- 49911
- InChIKey
- UNDWKLIICKEJKO-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3cc4c(N)nn(C(=O)C1CCC(CC1)C(C)(C)C)c4(nc3(c2))
- Standard InChI
- InChI=1S/C22H28N4O2/c1-22(2,3)15-8-5-13(6-9-15)21(27)26-20-17(19(23)25-26)11-14-7-10-16(28-4)12-18(14)24-20/h7,10-13,15H,5-6,8-9H2,1-4H3,(H2,23,25)
- Stored Murcko scaffold
- n1cc2cc3ccccc3nc2n1[CH]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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.073
- 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 · 22411701