Molecule card · MolClass #35814
14729710
14729710: 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
- 14729710Mitochondrial Fusion · compound_name
- MolClass ID
- 35814
- InChIKey
- WEMDHWPGBSXDJT-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CN3C(C=1)=NC(N3(C(=O)c2ccco2))=S
- Standard InChI
- InChI=1S/C12H9N3O2S/c1-8-4-5-14-10(7-8)13-12(18)15(14)11(16)9-3-2-6-17-9/h2-7H,1H3
- Stored Murcko scaffold
- N=1[CH]N([CH]c2occc2)N3C=CC=CC13
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.
- ZINC00539219#23859
- 862647#26888
- 863537#36032
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.163
- 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 · 14729710