Molecule card · MolClass #45247
3713875
3713875: 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
- 3713875Mitochondrial Fusion · compound_name
- MolClass ID
- 45247
- InChIKey
- NKLWPMNXCZBKJG-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c5ccccc5(N=NN4(CSc3nnc2n3(c1ccccc1s2)))
- Standard InChI
- InChI=1S/C16H10N6OS2/c23-14-10-5-1-2-6-11(10)17-20-21(14)9-24-15-18-19-16-22(15)12-7-3-4-8-13(12)25-16/h1-8H,9H2
- Stored Murcko scaffold
- n1nc(SCN2N=Nc3ccccc3[CH]2)n4c1sc5ccccc54
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.077
- 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 · 3713875