Molecule card · MolClass #41738
851166
851166: 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
- 851166Mitochondrial Fusion · compound_name
- MolClass ID
- 41738
- InChIKey
- KHIXKFJLGLCQKM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)Cn2nnc(n2)c3ccccc3n4cnnn4
- Standard InChI
- InChI=1S/C17H14N8O/c1-12-6-8-13(9-7-12)16(26)10-25-20-17(19-22-25)14-4-2-3-5-15(14)24-11-18-21-23-24/h2-9,11H,10H2,1H3
- Stored Murcko scaffold
- n1ncn(n1)-c2ccccc2-c3nnn(n3)C[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.83
- 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 · 851166