Molecule card · MolClass #40260
852233
852233: 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
- 852233Mitochondrial Fusion · compound_name
- MolClass ID
- 40260
- InChIKey
- KVPIAVWXUXBJKC-UHFFFAOYSA-N
- Canonical SMILES
- CCc3nc(NCC1CCCN1(CC))c4nnn(Cc2ccccc2(F))c4(n3)
- Standard InChI
- InChI=1S/C20H26FN7/c1-3-17-23-19(22-12-15-9-7-11-27(15)4-2)18-20(24-17)28(26-25-18)13-14-8-5-6-10-16(14)21/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3,(H,22,23,24)
- Stored Murcko scaffold
- n1nn(c2ncnc(NCC3NCCC3)c12)Cc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.071
- 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 · 852233