Molecule card · MolClass #24552
8005-2285
8005-2285: 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
- 8005-2285Compound aggregation · compound_name
- MolClass ID
- 24552
- InChIKey
- VONWHVHURXBEON-VIZOYTHASA-N
- Canonical SMILES
- CNC(=O)N(O)C3N(N=C2CCCc1nonc12)C(=S)SC3(C)(C)
- Standard InChI
- InChI=1S/C13H18N6O3S2/c1-13(2)10(19(21)11(20)14-3)18(12(23)24-13)15-7-5-4-6-8-9(7)17-22-16-8/h10,21H,4-6H2,1-3H3,(H,14,20)/b15-7+
- Stored Murcko scaffold
- n1onc2c1C(=NN3[CH]SCC3)CCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.24
- 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 · 8005-2285