Molecule card · MolClass #17008
1910307
1910307: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14730057Antifungal Pump Inhibitors · compound_name14730057Mitochondrial Fusion · compound_name
- MolClass ID
- 17008
- InChIKey
- DKCXBONSLYYOJJ-LICLKQGHSA-N
- Canonical SMILES
- CN1c3ccsc3(C(CS1(=O)(=O))=NNC(=O)c2c(F)cccc2(F))
- Standard InChI
- InChI=1S/C14H11F2N3O3S2/c1-19-11-5-6-23-13(11)10(7-24(19,21)22)17-18-14(20)12-8(15)3-2-4-9(12)16/h2-6H,7H2,1H3,(H,18,20)/b17-10+
- Stored Murcko scaffold
- N(N[CH]c1ccccc1)=C2c3sccc3NSC2
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
- 6
- 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
- 115.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.923
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1910307
Antifungal Pump Inhibitors
Dataset #18 · 14730057
Mitochondrial Fusion
Dataset #19 · 14730057