Molecule card · MolClass #45379
17387395
17387395: 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
- 17387395Mitochondrial Fusion · compound_name
- MolClass ID
- 45379
- InChIKey
- LBLORTHXOMRVQN-GIJQJNRQSA-N
- Canonical SMILES
- Cc2c(C=NNC(=O)C(C)(C)Oc1ccc(cc1)Cl)cnn2(C)
- Standard InChI
- InChI=1S/C16H19ClN4O2/c1-11-12(10-19-21(11)4)9-18-20-15(22)16(2,3)23-14-7-5-13(17)6-8-14/h5-10H,1-4H3,(H,20,22)/b18-9+
- Stored Murcko scaffold
- n1cc(C=NN[CH]COc2ccccc2)c[nH]1
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
- 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
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.801 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.663
- 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 · 17387395