Molecule card · MolClass #11346
1913331
1913331: 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
- 11346
- InChIKey
- GZTNXQDICUCGQR-WSDLNYQXSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=Nc2ccc3nc(oc3(c2))c4cccc(c4)I
- Standard InChI
- InChI=1S/C20H13IN2O2/c21-15-3-1-2-14(10-15)20-23-18-9-6-16(11-19(18)25-20)22-12-13-4-7-17(24)8-5-13/h1-12,24H/b22-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccc3nc(oc3c2)-c4ccccc4
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.
- 1913333#11347
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
- 58.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.111
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913331