Molecule card · MolClass #43028
4248148
4248148: 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
- 4248148Mitochondrial Fusion · compound_name
- MolClass ID
- 43028
- InChIKey
- NIJIGCJAHBNDML-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C=Nc2c(nnn2(c1ccc(F)cc1))C3(=O))NCc4ccco4
- Standard InChI
- InChI=1S/C17H13FN6O3/c18-11-3-5-12(6-4-11)24-16-15(21-22-24)17(26)23(10-20-16)9-14(25)19-8-13-2-1-7-27-13/h1-7,10H,8-9H2,(H,19,25)
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c3N=CN([CH]c13)C[CH]NCc4occc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.61
- 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 · 4248148