Molecule card · MolClass #11384
1913408
1913408: 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
- 11384
- InChIKey
- SDOLIJFTCFQHDR-KAMYIIQDSA-N
- Canonical SMILES
- CC2CCCCC2(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])
- Standard InChI
- InChI=1S/C13H16N4O4/c1-9-4-2-3-5-11(9)14-15-12-7-6-10(16(18)19)8-13(12)17(20)21/h6-9,15H,2-5H2,1H3/b14-11-
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2CCCCC2
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.478
- 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 · 1913408