Molecule card · MolClass #13110
1523750
1523750: 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
- 13110
- InChIKey
- DOKNXRFHEVFZDS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2Nc3ccccc3(NC2(O))
- Standard InChI
- InChI=1S/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-15(18)17-13-5-3-2-4-12(13)16-14/h2-9H,1H3,(H,17,18)
- Stored Murcko scaffold
- n1cc(nc2ccccc12)-c3ccccc3
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.
- 107027-31-6#3532
- 161697-02-5#6556
- 1919043#13287
- 26670986#30117
- 49665658#31861
- 14730722#41054
- 7972365#45996
- 24790244#46008
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.146
- 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 · 1523750