Molecule card · MolClass #41037
17510179
17510179: 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
- 17510179Mitochondrial Fusion · compound_name
- MolClass ID
- 41037
- InChIKey
- ANMNUJNHTPGLGU-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(O)(N(N=1)C(=O)c2csc(C)c2(C))C(F)(F)F
- Standard InChI
- InChI=1S/C12H13F3N2O2S/c1-6-4-11(19,12(13,14)15)17(16-6)10(18)9-5-20-8(3)7(9)2/h5,19H,4H2,1-3H3
- Stored Murcko scaffold
- N1=CCCN1[CH]c2cscc2
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.
- 17510176#40164
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.306 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 · 17510179