Molecule card · MolClass #36031
24819180
24819180: 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
- 24819180Mitochondrial Fusion · compound_name
- MolClass ID
- 36031
- InChIKey
- WWGGMRQXRYWVQQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSC2=NN2(c1cc(C)nc(N)n1)
- Standard InChI
- InChI=1S/C9H11N5O2S/c1-5-3-6(12-8(10)11-5)14-9(13-14)17-4-7(15)16-2/h3H,4H2,1-2H3,(H2,10,11,12)
- Stored Murcko scaffold
- n1cnc(cc1)N2N=C2
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.
- 24794388#26644
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.513
- 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 · 24819180