Molecule card · MolClass #51142
17407712
17407712: 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
- 17407712Mitochondrial Fusion · compound_name
- MolClass ID
- 51142
- InChIKey
- GDDOQZAAGBWUJT-UHFFFAOYSA-N
- Canonical SMILES
- Fc1cccc(c1)c4cc5nc2CCCCc2c(NCc3ccco3)n5(n4)
- Standard InChI
- InChI=1S/C21H19FN4O/c22-15-6-3-5-14(11-15)19-12-20-24-18-9-2-1-8-17(18)21(26(20)25-19)23-13-16-7-4-10-27-16/h3-7,10-12,23H,1-2,8-9,13H2
- Stored Murcko scaffold
- n1c2cc(nn2c(NCc3occc3)c4c1CCCC4)-c5ccccc5
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
- 3
- 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
- 55.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.257
- 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 · 17407712