Molecule card · MolClass #42443
17512942
17512942: 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
- 17512942Mitochondrial Fusion · compound_name
- MolClass ID
- 42443
- InChIKey
- ZEYLVPJYMYSBKT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cc1nc4c(c2CCCc12)c3ncnc(O)c3s4
- Standard InChI
- InChI=1S/C16H17N3OS/c1-8(2)6-11-9-4-3-5-10(9)12-13-14(21-16(12)19-11)15(20)18-7-17-13/h7-8H,3-6H2,1-2H3,(H,17,18,20)
- Stored Murcko scaffold
- n1cnc2c(sc3ncc4c(c32)CCC4)c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.417
- 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 · 17512942