Molecule card · MolClass #16029
2061748
2061748: 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
- MolClass ID
- 16029
- InChIKey
- HJUUBQVQMWRSJN-UFWORHAWSA-N
- Canonical SMILES
- N#Cc3c1CCCc1sc3(N=Cc2ccc(F)c(F)c2)
- Standard InChI
- InChI=1S/C15H10F2N2S/c16-12-5-4-9(6-13(12)17)8-19-15-11(7-18)10-2-1-3-14(10)20-15/h4-6,8H,1-3H2/b19-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2sc3c(c2)CCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.955
- 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 · 2061748