Molecule card · MolClass #36400
4241672
4241672: 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
- 4241672Mitochondrial Fusion · compound_name
- MolClass ID
- 36400
- InChIKey
- WTKPTPUXKGQWKF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3nnn(c1nonc1(N))c3(c2cccs2)
- Standard InChI
- InChI=1S/C11H10N6O3S/c1-2-19-11(18)7-8(6-4-3-5-21-6)17(16-13-7)10-9(12)14-20-15-10/h3-5H,2H2,1H3,(H2,12,14)
- Stored Murcko scaffold
- n1nn(-c2nonc2)c(c1)-c3sccc3
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.
- 14738600#36134
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.728
- 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 · 4241672