Molecule card · MolClass #45089
17388132
17388132: 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
- 17388132Mitochondrial Fusion · compound_name
- MolClass ID
- 45089
- InChIKey
- CCNCNPDCPOSHTA-UHFFFAOYSA-N
- Canonical SMILES
- NN4C(=O)c1ccccc1n2c4(nnc2SCc3ccc(cc3)C(F)(F)F)
- Standard InChI
- InChI=1S/C17H12F3N5OS/c18-17(19,20)11-7-5-10(6-8-11)9-27-16-23-22-15-24(16)13-4-2-1-3-12(13)14(26)25(15)21/h1-8H,9,21H2
- Stored Murcko scaffold
- n1nc(SCc2ccccc2)n3c1ncc4ccccc43
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.
- 4261593#40477
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
- 102.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.573
- 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 · 17388132