Molecule card · MolClass #45647
3711686
3711686: 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
- 3711686Mitochondrial Fusion · compound_name
- MolClass ID
- 45647
- InChIKey
- HAMMYERVLAOCML-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc(C(=O)OCc1ccccc1(C#N))c2(O)
- Standard InChI
- InChI=1S/C16H13NO4/c1-20-14-8-4-7-13(15(14)18)16(19)21-10-12-6-3-2-5-11(12)9-17/h2-8,18H,10H2,1H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)Cc2ccccc2
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.061
- 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 · 3711686