Molecule card · MolClass #38626
17411970
17411970: 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
- 17411970Mitochondrial Fusion · compound_name
- MolClass ID
- 38626
- InChIKey
- QTJSWOPYMHSKNE-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C3=Nc2c(c(N)nn2(c1ccc(cc1)Cl))C(=O)O3
- Standard InChI
- InChI=1S/C13H12ClN5O2/c1-18(2)13-16-11-9(12(20)21-13)10(15)17-19(11)8-5-3-7(14)4-6-8/h3-6H,1-2H3,(H2,15,17)
- Stored Murcko scaffold
- N1=CO[CH]c2cnn(-c3ccccc3)c12
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.
- 17410305#38627
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.72 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.888
- 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 · 17411970