Molecule card · MolClass #24440
8002-7864
8002-7864: 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
- 8002-7864Compound aggregation · compound_name
- MolClass ID
- 24440
- InChIKey
- XTMHHDJBCNCRBM-FLIBITNWSA-N
- Canonical SMILES
- O=C(C=Cc1ccccc1)Oc2ccc(cc2)C=C3C(=O)NC(NC3(=O))=S
- Standard InChI
- InChI=1S/C20H14N2O4S/c23-17(11-8-13-4-2-1-3-5-13)26-15-9-6-14(7-10-15)12-16-18(24)21-20(27)22-19(16)25/h1-12H,(H2,21,22,24,25,27)/b11-8-
- Stored Murcko scaffold
- O([CH]C=Cc1ccccc1)c2ccc(cc2)C=C3[CH]N[CH]N[CH]3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.717
- 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 · 8002-7864