Molecule card · MolClass #39460
859389
859389: 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
- 859389Mitochondrial Fusion · compound_name
- MolClass ID
- 39460
- InChIKey
- PLHAHOKYJUCUBH-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC=3OC(N)=C(C#N)C(Cc1ccccc1)C=3(C(=O)O2)
- Standard InChI
- InChI=1S/C17H14N2O3/c1-10-7-14-15(17(20)21-10)12(13(9-18)16(19)22-14)8-11-5-3-2-4-6-11/h2-7,12H,8,19H2,1H3
- Stored Murcko scaffold
- O1C=CC=2OC=CC(C2[CH]1)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.015
- 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 · 859389