Molecule card · MolClass #45834
24822120
24822120: 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
- 24822120Mitochondrial Fusion · compound_name
- MolClass ID
- 45834
- InChIKey
- DTUAWDRDFVXTOH-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(C(=O)NNC(=O)c1cccs1)c(n2)C(F)(F)F
- Standard InChI
- InChI=1S/C11H9F3N4O2S/c1-18-5-6(8(17-18)11(12,13)14)9(19)15-16-10(20)7-3-2-4-21-7/h2-5H,1H3,(H,15,19)(H,16,20)
- Stored Murcko scaffold
- n1cc(c[nH]1)[CH]NN[CH]c2sccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.457
- 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 · 24822120