Molecule card · MolClass #39492
3717829
3717829: 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
- 3717829Mitochondrial Fusion · compound_name
- MolClass ID
- 39492
- InChIKey
- PSZXXYGMKXGLDM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)n1c4ccc(c3nnc2CCCCCn23)s4
- Standard InChI
- InChI=1S/C17H20N4S/c1-12-7-8-13(2)21(12)16-10-9-14(22-16)17-19-18-15-6-4-3-5-11-20(15)17/h7-10H,3-6,11H2,1-2H3
- Stored Murcko scaffold
- n1nc2n(c1-c3sc(cc3)-n4cccc4)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.205
- 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 · 3717829