Molecule card · MolClass #43161
16953777
16953777: 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
- 16953777Mitochondrial Fusion · compound_name
- MolClass ID
- 43161
- InChIKey
- WEYNIQSFQCQMTP-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)Oc3ccc4C(=O)C(c1ccc2ccccc2(n1))=C(CC)Oc4(c3(C))
- Standard InChI
- InChI=1S/C24H21NO4/c1-4-19-22(18-12-10-15-8-6-7-9-17(15)25-18)23(27)16-11-13-20(28-21(26)5-2)14(3)24(16)29-19/h6-13H,4-5H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1C3=COc4ccccc4[CH]3
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.
- 16953744#32754
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.482
- 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 · 16953777