Molecule card · MolClass #13668
1922766
1922766: 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
- MolClass ID
- 13668
- InChIKey
- DRLOEQUWBUTGTH-FYJGNVAPSA-N
- Canonical SMILES
- Oc4ccccc4(C=Nc1ccc(cc1)c3nc2ccccc2s3)
- Standard InChI
- InChI=1S/C20H14N2OS/c23-18-7-3-1-5-15(18)13-21-16-11-9-14(10-12-16)20-22-17-6-2-4-8-19(17)24-20/h1-13,23H/b21-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccc(cc2)-c3nc4ccccc4s3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.707
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1922766