Molecule card · MolClass #36116
14730073
14730073: 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
- 14730073Mitochondrial Fusion · compound_name
- MolClass ID
- 36116
- InChIKey
- GTIHJSDCSFRDLJ-DEAVOCJISA-N
- Canonical SMILES
- COC(=O)C=CCSC=3NC(=O)C(=Cc1ccc(cc1)n2cncn2)N=3
- Standard InChI
- InChI=1S/C17H15N5O3S/c1-25-15(23)3-2-8-26-17-20-14(16(24)21-17)9-12-4-6-13(7-5-12)22-11-18-10-19-22/h2-7,9-11H,8H2,1H3,(H,20,21,24)/b3-2+,14-9+
- Stored Murcko scaffold
- n1cnn(c1)-c2ccc(cc2)C=C3N=CN[CH]3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.373
- 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 · 14730073