Molecule card · MolClass #44076
17514799
17514799: 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
- 17514799Mitochondrial Fusion · compound_name
- MolClass ID
- 44076
- InChIKey
- PFVFVDWQRIMZSF-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN1CCc2nc(nc(O)c2(C1))S
- Standard InChI
- InChI=1S/C11H17N3OS/c1-2-3-5-14-6-4-9-8(7-14)10(15)13-11(16)12-9/h2-7H2,1H3,(H2,12,13,15,16)
- Stored Murcko scaffold
- n1cnc2c(c1)CNCC2
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.
- 17515247#26473
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.554
- 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 · 17514799