Molecule card · MolClass #52440
853380
853380: 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
- 853380Mitochondrial Fusion · compound_name
- MolClass ID
- 52440
- InChIKey
- JYZBGMINXOSMGH-UHFFFAOYSA-N
- Canonical SMILES
- COCCCn1c(nnc1SCC(=O)NC(C)(C)C)c2ccccc2
- Standard InChI
- InChI=1S/C18H26N4O2S/c1-18(2,3)19-15(23)13-25-17-21-20-16(14-9-6-5-7-10-14)22(17)11-8-12-24-4/h5-7,9-10H,8,11-13H2,1-4H3,(H,19,23)
- Stored Murcko scaffold
- n1nc([nH]c1)-c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.433
- 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 · 853380