Molecule card · MolClass #40012
24791733
24791733: 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
- 24791733Mitochondrial Fusion · compound_name
- MolClass ID
- 40012
- InChIKey
- YVJUABBITHLYPS-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nc(CSc2nnc1ccccn12)nc4cc(ccc34)C(F)(F)F
- Standard InChI
- InChI=1S/C16H10F3N5OS/c17-16(18,19)9-4-5-10-11(7-9)20-12(21-14(10)25)8-26-15-23-22-13-3-1-2-6-24(13)15/h1-7H,8H2,(H,20,21,25)
- Stored Murcko scaffold
- n1nc2ccccn2c1SCc3ncc4ccccc4n3
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.
- 22411361#44755
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
- 101.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.37
- 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 · 24791733