Molecule card · MolClass #11274
1913248
1913248: 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
- 11274
- InChIKey
- QKRFNBBGIYFDKM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NCN2C(=O)c3ccc(cc3(C2(=O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H13N3O5/c1-24-12-5-2-10(3-6-12)17-9-18-15(20)13-7-4-11(19(22)23)8-14(13)16(18)21/h2-8,17H,9H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)NCn2cc3ccccc3c2
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.
- 1913243#11271
- 1228614#11390
- 5782-0033#24746
- CCOc1ccccc1NCn1c(=O)c2ccccc2c1=O#153580
- Clc1cccc(NCn2c(=O)c3ccccc3c2=O)c1#154698
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.536
- 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 · 1913248