Molecule card · MolClass #37840
859508
859508: 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
- 859508Mitochondrial Fusion · compound_name
- MolClass ID
- 37840
- InChIKey
- XQCCJVGGZQFWTD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2c(nc1C(=O)N(C)C(=O)Nc12)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H17ClN4O2/c1-3-4-9-21-13(10-5-7-11(17)8-6-10)18-12-14(21)19-16(23)20(2)15(12)22/h5-8H,3-4,9H2,1-2H3,(H,19,23)
- Stored Murcko scaffold
- [N]1[CH]Nc2[nH]c(nc2[CH]1)-c3ccccc3
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.
- 850927#37346
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.785 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.63
- 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 · 859508