Molecule card · MolClass #40682
860134
860134: 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
- 860134Mitochondrial Fusion · compound_name
- MolClass ID
- 40682
- InChIKey
- XSGBYRDMEONAGX-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1(OC))C3C(C#N)=C(N)Oc2cc(C)nc(O)c23
- Standard InChI
- InChI=1S/C18H17N3O4/c1-9-7-13-15(18(22)21-9)14(11(8-19)17(20)25-13)10-5-4-6-12(23-2)16(10)24-3/h4-7,14H,20H2,1-3H3,(H,21,22)
- Stored Murcko scaffold
- n1ccc2OC=CC(c3ccccc3)c2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.847
- 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 · 860134