Molecule card · MolClass #51740
14730366
14730366: 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
- 14730366Mitochondrial Fusion · compound_name
- MolClass ID
- 51740
- InChIKey
- BPAPOPKXPYEWIU-UHFFFAOYSA-N
- Canonical SMILES
- CCCSc2nc(c3c1CC(C)CCc1sc3(n2))n4ncc(C#N)c4(N)
- Standard InChI
- InChI=1S/C18H20N6S2/c1-3-6-25-18-22-16(24-15(20)11(8-19)9-21-24)14-12-7-10(2)4-5-13(12)26-17(14)23-18/h9-10H,3-7,20H2,1-2H3
- Stored Murcko scaffold
- n1cnc(c2c1sc3c2CCCC3)-n4nccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.438
- 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 · 14730366