Molecule card · MolClass #39313
4260066
4260066: 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
- 4260066Mitochondrial Fusion · compound_name
- MolClass ID
- 39313
- InChIKey
- NSXBMBIDWCWNTB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nncs1)Oc2ccccc2
- Standard InChI
- InChI=1S/C9H7N3O2S/c13-9(11-8-12-10-6-15-8)14-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]Oc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.672
- 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 · 4260066