Molecule card · MolClass #11271
1913243
1913243: 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
- 11271
- InChIKey
- AATDDQRHRXCYGD-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1cccc(c1)NCN3C(=O)c2ccc(cc2C3(=O))Br
- Standard InChI
- InChI=1S/C16H11BrN2O4/c17-10-4-5-12-13(7-10)15(21)19(14(12)20)8-18-11-3-1-2-9(6-11)16(22)23/h1-7,18H,8H2,(H,22,23)
- 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.
- 1913248#11274
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.303
- 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 · 1913243