Molecule card · MolClass #48079
861868
861868: 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
- 861868Mitochondrial Fusion · compound_name
- MolClass ID
- 48079
- InChIKey
- AJYFTNFDVQCBIS-WYMPLXKRSA-N
- Canonical SMILES
- CCC(C)NC(=O)c2c(N)n(N=Cc1ccccn1)c3nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C21H21N7O/c1-3-13(2)25-21(29)17-18-20(27-16-10-5-4-9-15(16)26-18)28(19(17)22)24-12-14-8-6-7-11-23-14/h4-13H,3,22H2,1-2H3,(H,25,29)/b24-12+
- Stored Murcko scaffold
- n1ccccc1C=Nn2ccc3nc4ccccc4nc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.365
- 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 · 861868