Molecule card · MolClass #24573
8013-2183
8013-2183: 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
- 8013-2183Compound aggregation · compound_name
- MolClass ID
- 24573
- InChIKey
- JVUWSQQOVASZDK-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(C1COC2(O1))N4N=NN(c3ccccc3(F))C4=S
- Standard InChI
- InChI=1S/C13H11FN4O3S/c14-7-3-1-2-4-8(7)17-13(22)18(16-15-17)9-5-10(19)12-20-6-11(9)21-12/h1-4,9,11-12H,5-6H2
- Stored Murcko scaffold
- N1=NN([CH]N1c2ccccc2)C3C[CH]C4OCC3O4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 98.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.703
- 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.
Compound aggregation
Dataset #16 · 8013-2183