Molecule card · MolClass #45617
3711794
3711794: 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
- 3711794Mitochondrial Fusion · compound_name
- MolClass ID
- 45617
- InChIKey
- ZRJFOYLYOUJMKB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc(n1)SCN3N=Nc2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C13H11N5O2S/c1-8-6-11(19)15-13(14-8)21-7-18-12(20)9-4-2-3-5-10(9)16-17-18/h2-6H,7H2,1H3,(H,14,15,19)
- Stored Murcko scaffold
- N1=NN([CH]c2ccccc12)CSc3ncccn3
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.
- 17385965#31354
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.42
- 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 · 3711794