Molecule card · MolClass #45362
24815689
24815689: 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
- 24815689Mitochondrial Fusion · compound_name
- MolClass ID
- 45362
- InChIKey
- GPJCMILFXSRBQT-UHFFFAOYSA-N
- Canonical SMILES
- O=C1N=C(N=C2C=CC=CN12)SCc3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C15H10F3N3OS/c16-15(17,18)11-5-3-4-10(8-11)9-23-13-19-12-6-1-2-7-21(12)14(22)20-13/h1-8H,9H2
- Stored Murcko scaffold
- N=1[CH]N2C=CC=CC2=NC1SCc3ccccc3
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.
- 1908994#15507
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
- 70.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.675
- 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 · 24815689