Molecule card · MolClass #37180
3713947
3713947: 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
- 3713947Mitochondrial Fusion · compound_name
- MolClass ID
- 37180
- InChIKey
- AFQJSVUEYGIVJR-RELWKKBWSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C4=CSC(=C(C#N)c3nnc2CCCCCn23)N4(CC)
- Standard InChI
- InChI=1S/C22H25N5OS/c1-3-26-19(16-9-11-17(12-10-16)28-4-2)15-29-22(26)18(14-23)21-25-24-20-8-6-5-7-13-27(20)21/h9-12,15H,3-8,13H2,1-2H3/b22-18+
- Stored Murcko scaffold
- n1nc2n(c1C=C3SC=C(N3)c4ccccc4)CCCCC2
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
- 4
- 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
- 92.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.063
- 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 · 3713947