Molecule card · MolClass #47747
24820292
24820292: 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
- 24820292Mitochondrial Fusion · compound_name
- MolClass ID
- 47747
- InChIKey
- SGEPCDOJIVNHBC-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c3cc(C)c(C)cc3(nc2(c1cccnc1Cl))
- Standard InChI
- InChI=1S/C16H16ClN3/c1-4-20-14-9-11(3)10(2)8-13(14)19-16(20)12-6-5-7-18-15(12)17/h5-9H,4H2,1-3H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3ccccc3[nH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.772 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.33
- 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 · 24820292