Molecule card · MolClass #45032
4244923
4244923: 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
- 4244923Mitochondrial Fusion · compound_name
- MolClass ID
- 45032
- InChIKey
- CRYXAAVTCSNUTR-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C=C(Nc1ccc2OCCOc2(c1))NC(=O)N4(Cc3ccc(F)cc3)
- Standard InChI
- InChI=1S/C19H16FN3O4/c20-13-3-1-12(2-4-13)11-23-18(24)10-17(22-19(23)25)21-14-5-6-15-16(9-14)27-8-7-26-15/h1-6,9-10,21H,7-8,11H2,(H,22,25)
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)NC3=C[CH]N([CH]N3)Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.194
- 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 · 4244923