Molecule card · MolClass #42229
857720
857720: 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
- 857720Mitochondrial Fusion · compound_name
- MolClass ID
- 42229
- InChIKey
- YBZZKFOSFDOSED-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n2c(C)nc(N)c2(C(=O)OC)
- Standard InChI
- InChI=1S/C13H15N3O3/c1-8-15-12(14)11(13(17)19-3)16(8)9-4-6-10(18-2)7-5-9/h4-7H,14H2,1-3H3
- Stored Murcko scaffold
- n1ccn(c1)-c2ccccc2
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.
View all molecules with this 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.027
- 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 · 857720