Molecule card · MolClass #24379
3254-0603
3254-0603: 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
- 3254-0603Compound aggregation · compound_name
- MolClass ID
- 24379
- InChIKey
- ODUALPOOXDHRHL-DHRITJCHSA-N
- Canonical SMILES
- O=C(CSc3nnc(c1ccc(cc1)Cl)n3(c2ccccc2))NN=Cc4ccc(O)c(O)c4
- Standard InChI
- InChI=1S/C23H18ClN5O3S/c24-17-9-7-16(8-10-17)22-27-28-23(29(22)18-4-2-1-3-5-18)33-14-21(32)26-25-13-15-6-11-19(30)20(31)12-15/h1-13,30-31H,14H2,(H,26,32)/b25-13+
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(c1SC[CH]NN=Cc3ccccc3)-c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 479.941 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.069
- 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 · 3254-0603