Molecule card · MolClass #37909
4242840
4242840: 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
- 4242840Mitochondrial Fusion · compound_name
- MolClass ID
- 37909
- InChIKey
- QPUPDBSXHIWXRX-UHFFFAOYSA-N
- Canonical SMILES
- c1cncc(c1)C3CC(c2cccs2)n4ncnc4(N3)
- Standard InChI
- InChI=1S/C14H13N5S/c1-3-10(8-15-5-1)11-7-12(13-4-2-6-20-13)19-14(18-11)16-9-17-19/h1-6,8-9,11-12H,7H2,(H,16,17,18)
- Stored Murcko scaffold
- n1cccc(c1)C2Nc3ncnn3C(c4sccc4)C2
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.526
- 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 · 4242840