Molecule card · MolClass #37326
3713883
3713883: 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
- 3713883Mitochondrial Fusion · compound_name
- MolClass ID
- 37326
- InChIKey
- JQKSXQJUSYSINB-UHFFFAOYSA-N
- Canonical SMILES
- C=Cn1ccnc1P(c2ccn(C)c2)(c3nccn3(C=C))=S
- Standard InChI
- InChI=1S/C15H16N5PS/c1-4-19-10-7-16-14(19)21(22,13-6-9-18(3)12-13)15-17-8-11-20(15)5-2/h4-12H,1-2H2,3H3
- Stored Murcko scaffold
- n1cc[nH]c1P(c2cc[nH]c2)c3ncc[nH]3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.518
- 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 · 3713883