Molecule card · MolClass #11260
1913236
1913236: 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
- 11260
- InChIKey
- LAVMWJBTRDLUBD-XMHGGMMESA-N
- Canonical SMILES
- O=C2C(=Cc1ccccc1(F))C(=NN2c3ccc(cc3)[N+](=O)[O-])c4ccccc4
- Standard InChI
- InChI=1S/C22H14FN3O3/c23-20-9-5-4-8-16(20)14-19-21(15-6-2-1-3-7-15)24-25(22(19)27)17-10-12-18(13-11-17)26(28)29/h1-14H/b19-14+
- Stored Murcko scaffold
- N1=C(c2ccccc2)C(=Cc3ccccc3)[CH]N1c4ccccc4
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.
- 1913234#11258
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.195
- 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 · 1913236