Molecule card · MolClass #13462
1920267
1920267: 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
- 13462
- InChIKey
- XFGRDQQZJSLAGL-LPYMAVHISA-N
- Canonical SMILES
- Cc3ccc4nc(c1ccc(cc1)N=Cc2ccc(O)cc2)sc4(c3)
- Standard InChI
- InChI=1S/C21H16N2OS/c1-14-2-11-19-20(12-14)25-21(23-19)16-5-7-17(8-6-16)22-13-15-3-9-18(24)10-4-15/h2-13,24H,1H3/b22-13+
- 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
- 344.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.877
- 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 · 1920267