Molecule card · MolClass #41512
17388018
17388018: 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
- 17388018Mitochondrial Fusion · compound_name
- MolClass ID
- 41512
- InChIKey
- ZYRQRBLXTQCJST-RMKNXTFCSA-N
- Canonical SMILES
- Fc3ccccc3(CSc2nncn2(NCC=Cc1ccccc1))
- Standard InChI
- InChI=1S/C18H17FN4S/c19-17-11-5-4-10-16(17)13-24-18-22-20-14-23(18)21-12-6-9-15-7-2-1-3-8-15/h1-11,14,21H,12-13H2/b9-6+
- Stored Murcko scaffold
- n1nc(SCc2ccccc2)n(c1)NCC=Cc3ccccc3
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.
- 17432840#35125
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 68.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.456
- 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 · 17388018