Molecule card · MolClass #45424
17407023
17407023: 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
- 17407023Mitochondrial Fusion · compound_name
- MolClass ID
- 45424
- InChIKey
- PCPGDGMIDASUIE-UHFFFAOYSA-M
- Canonical SMILES
- O=C1C=C([O-])N=C(N1c2ccc(F)cc2)SCc3ccccc3
- Standard InChI
- InChI=1S/C17H13FN2O2S/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12/h1-10,21H,11H2/p-1
- Stored Murcko scaffold
- N=1C=C[CH]N(C1SCc2ccccc2)c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.173
- 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 · 17407023