Molecule card · MolClass #38517
14730672
14730672: 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
- 14730672Mitochondrial Fusion · compound_name
- MolClass ID
- 38517
- InChIKey
- PBNJGMAIWKFONB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=C(N)c1c(F)cccc1C3(C#N)(c2ccc(F)cc2)
- Standard InChI
- InChI=1S/C18H12F2N2O2/c1-24-17(23)15-16(22)14-12(3-2-4-13(14)20)18(15,9-21)10-5-7-11(19)8-6-10/h2-8H,22H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C=Cc3ccccc32
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.
- 14730671#27602
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.79
- 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 · 14730672