Molecule card · MolClass #45413
24835151
24835151: 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
- 24835151Mitochondrial Fusion · compound_name
- MolClass ID
- 45413
- InChIKey
- ZSFINLLSFJPNTA-UHFFFAOYSA-N
- Canonical SMILES
- COCCn1c(nnc1SC2CCCCC2(=O))c3ccncc3
- Standard InChI
- InChI=1S/C16H20N4O2S/c1-22-11-10-20-15(12-6-8-17-9-7-12)18-19-16(20)23-14-5-3-2-4-13(14)21/h6-9,14H,2-5,10-11H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1SC2[CH]CCCC2)-c3ccncc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.562
- 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 · 24835151