Molecule card · MolClass #46498
858249
858249: 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
- 858249Mitochondrial Fusion · compound_name
- MolClass ID
- 46498
- InChIKey
- OQYPRBIVSHOBHM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)C4C(C#N)=C(N)Oc3c4(c(C)nn3(c2cccc(c2)Cl))
- Standard InChI
- InChI=1S/C22H19ClN4O3/c1-12-19-20(16-10-15(28-2)7-8-18(16)29-3)17(11-24)21(25)30-22(19)27(26-12)14-6-4-5-13(23)9-14/h4-10,20H,25H2,1-3H3
- Stored Murcko scaffold
- n1cc2c(OC=CC2c3ccccc3)n1-c4ccccc4
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.
- 26668792#32174
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.865 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.362
- 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 · 858249