Molecule card · MolClass #42549
17505870
17505870: 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
- 17505870Mitochondrial Fusion · compound_name
- MolClass ID
- 42549
- InChIKey
- LQYLQIVZSCODTL-NGYBGAFCSA-N
- Canonical SMILES
- COc2ccc(C=NNc1ncnc(c1(N))Cl)cc2(OC)
- Standard InChI
- InChI=1S/C13H14ClN5O2/c1-20-9-4-3-8(5-10(9)21-2)6-18-19-13-11(15)12(14)16-7-17-13/h3-7H,15H2,1-2H3,(H,16,17,19)/b18-6+
- Stored Murcko scaffold
- n1cnc(cc1)NN=Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.736 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.232
- 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 · 17505870