Molecule card · MolClass #42729
17409076
17409076: 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
- 17409076Mitochondrial Fusion · compound_name
- MolClass ID
- 42729
- InChIKey
- JXDFFCDUPOKUII-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4c2nc(N)c(C#N)c(c1ccccc1)c2sc4(n3)
- Standard InChI
- InChI=1S/C18H12N4S/c1-10-7-8-12-15-16(23-18(12)21-10)14(11-5-3-2-4-6-11)13(9-19)17(20)22-15/h2-8H,1H3,(H2,20,22)
- Stored Murcko scaffold
- n1cccc2c1sc3c2nccc3-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.698
- 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 · 17409076