Molecule card · MolClass #11344
1913328
1913328: 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
- 11344
- InChIKey
- LGXVMOYLULKBOI-RMKNXTFCSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(cc1)[N+](=O)[O-])NCCC2CCCCN2
- Standard InChI
- InChI=1S/C16H15N3O3/c20-16(18-12-10-14-3-1-2-11-17-14)9-6-13-4-7-15(8-5-13)19(21)22/h1-9,11H,10,12H2,(H,18,20)/b9-6+
- Stored Murcko scaffold
- n1ccccc1CCN[CH]C=Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.983
- 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 · 1913328