Molecule card · MolClass #40981
14723823
14723823: 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
- 14723823Mitochondrial Fusion · compound_name
- MolClass ID
- 40981
- InChIKey
- LAOOHNQKYSQYKU-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)c3c(c1cccc(F)c1)c5C(O)c2ccccc2c5(nc3N(C)C4(=O))
- Standard InChI
- InChI=1S/C22H16FN3O3/c1-25-20-17(21(28)26(2)22(25)29)15(11-6-5-7-12(23)10-11)16-18(24-20)13-8-3-4-9-14(13)19(16)27/h3-10,19,27H,1-2H3
- Stored Murcko scaffold
- n1cnc2nc3-c4ccccc4Cc3c(-c5ccccc5)c2c1
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.
- 14726372#32864
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.113
- 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 · 14723823