Molecule card · MolClass #40341
22401133
22401133: 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
- 22401133Mitochondrial Fusion · compound_name
- MolClass ID
- 40341
- InChIKey
- ADNXWGHOWGVAHC-PGMHBOJBSA-N
- Canonical SMILES
- Cc4nn(c1ccccc1)c(c4(C=C2N=C(OC2(=O))c3ccccc3))N5CCCC5
- Standard InChI
- InChI=1S/C24H22N4O2/c1-17-20(16-21-24(29)30-22(25-21)18-10-4-2-5-11-18)23(27-14-8-9-15-27)28(26-17)19-12-6-3-7-13-19/h2-7,10-13,16H,8-9,14-15H2,1H3/b21-16-
- Stored Murcko scaffold
- n1cc(C=C2N=C(O[CH]2)c3ccccc3)c(n1-c4ccccc4)N5CCCC5
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.345
- 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 · 22401133