Molecule card · MolClass #40927
14740035
14740035: 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
- 14740035Mitochondrial Fusion · compound_name
- MolClass ID
- 40927
- InChIKey
- JSWBCHFQKSPRJZ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(cnn1c3ccc(Cc2ccc(cc2Cl)Cl)nn3)c4ccccc4
- Standard InChI
- InChI=1S/C20H15Cl2N5/c21-15-7-6-14(18(22)11-15)10-16-8-9-19(26-25-16)27-20(23)17(12-24-27)13-4-2-1-3-5-13/h1-9,11-12H,10,23H2
- Stored Murcko scaffold
- n1nc(ccc1-n2ncc(c2)-c3ccccc3)Cc4ccccc4
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.
- 14740034#41792
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.43
- 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 · 14740035