Molecule card · MolClass #40133
4249465
4249465: 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
- 4249465Mitochondrial Fusion · compound_name
- MolClass ID
- 40133
- InChIKey
- NNHMUJJDSOKCSH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)Cn1nnc(n1)c2cccs2
- Standard InChI
- InChI=1S/C7H6N4O2S/c12-6(13)4-11-9-7(8-10-11)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2sccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 109.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.722
- 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 · 4249465