Molecule card · MolClass #25050
8005-8816
8005-8816: 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
- 8005-8816Compound aggregation · compound_name
- MolClass ID
- 25050
- InChIKey
- MAFXBSVDQNIJJO-UFWORHAWSA-N
- Canonical SMILES
- Oc3c(C=NNc1nc(cs1)c2ccccc2)cc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C16H11Cl2N3OS/c17-12-6-11(15(22)13(18)7-12)8-19-21-16-20-14(9-23-16)10-4-2-1-3-5-10/h1-9,22H,(H,20,21)/b19-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc(cs2)-c3ccccc3
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
- 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
- 85.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.015
- 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 · 8005-8816