Molecule card · MolClass #11490
1952147
1952147: 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
- 11490
- InChIKey
- RJNYZLOAGXCCHJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1C(C(=O)N(C)C(=O)N1(C))Br
- Standard InChI
- InChI=1S/C7H9BrN2O2/c1-4-5(8)6(11)10(3)7(12)9(4)2/h1-3H3
- Stored Murcko scaffold
- C1=CN[CH]N[CH]1
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.
- LOPAC 00916#482
- Propylthiouracil#1703
- HMDB11106#24215
- CC1=CNC(=O)NC1=O#152150
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.062 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.062
- 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 · 1952147