Molecule card · MolClass #43669
856637
856637: 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
- 856637Mitochondrial Fusion · compound_name
- MolClass ID
- 43669
- InChIKey
- PCVMJOSYABBQJS-XVNBXDOJSA-N
- Canonical SMILES
- CC(=CCN3C(=O)c2c(nc1n2(CCS1))N(C)C3(=O))Cl
- Standard InChI
- InChI=1S/C12H13ClN4O2S/c1-7(13)3-4-17-10(18)8-9(15(2)12(17)19)14-11-16(8)5-6-20-11/h3H,4-6H2,1-2H3/b7-3+
- Stored Murcko scaffold
- n1cnc2nc3SCCn3c2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.777 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.499
- 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 · 856637