Molecule card · MolClass #37838
4262081
4262081: 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
- 4262081Mitochondrial Fusion · compound_name
- MolClass ID
- 37838
- InChIKey
- DIUAJGUUDPHCKH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)n2cc(c1ccccc12)C3OC(O)=C(C)C(=O)C3(C)(C)
- Standard InChI
- InChI=1S/C18H19NO4/c1-10-15(21)18(3,4)16(23-17(10)22)13-9-19(11(2)20)14-8-6-5-7-12(13)14/h5-9,16,22H,1-4H3
- Stored Murcko scaffold
- [N]1C=C(c2ccccc12)C3OC=C[CH]C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.131
- 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 · 4262081