Molecule card · MolClass #13210
1918609
1918609: 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
- 13210
- InChIKey
- DRDQAVPREDVABO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN=C2C(=O)Nc1ccccc12)c3cccs3
- Standard InChI
- InChI=1S/C13H9N3O2S/c17-12(10-6-3-7-19-10)16-15-11-8-4-1-2-5-9(8)14-13(11)18/h1-7H,(H,16,17)(H,14,15,18)
- Stored Murcko scaffold
- N(N[CH]c1sccc1)=C2[CH]Nc3ccccc23
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.713
- 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 · 1918609