Molecule card · MolClass #13743
1912907
1912907: 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
- 13743
- InChIKey
- YYOIHJYAMLJWBA-WOJGMQOQSA-N
- Canonical SMILES
- Oc3ccc1ccccc1c3(C=NNc2ccc(cc2)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C17H13N3O3/c21-17-10-5-12-3-1-2-4-15(12)16(17)11-18-19-13-6-8-14(9-7-13)20(22)23/h1-11,19,21H/b18-11+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)Nc3ccccc3
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
- 3
- 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
- 87.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.875
- 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 · 1912907