Molecule card · MolClass #43526
862699
862699: 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
- 862699Mitochondrial Fusion · compound_name
- MolClass ID
- 43526
- InChIKey
- XLRLFIUCEYIOFK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCCC(=O)Nc2nc3NC(CC(c1ccc(F)cc1)n3(n2))c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C22H21ClFN5O3/c23-15-8-4-13(5-9-15)17-12-18(14-6-10-16(24)11-7-14)29-22(25-17)27-21(28-29)26-19(30)2-1-3-20(31)32/h4-11,17-18H,1-3,12H2,(H,31,32)(H2,25,26,27,28,30)
- Stored Murcko scaffold
- n1cnn2c1NC(c3ccccc3)CC2c4ccccc4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.886 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.964
- 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 · 862699