Molecule card · MolClass #43048
7969338
7969338: 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
- 7969338Mitochondrial Fusion · compound_name
- MolClass ID
- 43048
- InChIKey
- PCJHPJKWAQUXIC-UHFFFAOYSA-N
- Canonical SMILES
- CCN4CCCC4(CNC(=O)c2cc1c(nn(C)c1s2)c3ccc(cc3)Cl)
- Standard InChI
- InChI=1S/C20H23ClN4OS/c1-3-25-10-4-5-15(25)12-22-19(26)17-11-16-18(23-24(2)20(16)27-17)13-6-8-14(21)9-7-13/h6-9,11,15H,3-5,10,12H2,1-2H3,(H,22,26)
- Stored Murcko scaffold
- n1[nH]c2sc([CH]NCC3NCCC3)cc2c1-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.943 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.629
- 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 · 7969338