Molecule card · MolClass #11950
1095351
1095351: 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
- 11950
- InChIKey
- BGYNLOSBKBOJJD-UHFFFAOYSA-N
- Canonical SMILES
- COC=1C(=CC(O)(CC#N)C(O)C=1Br)Br
- Standard InChI
- InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3
- Stored Murcko scaffold
- C=1C=CCCC1
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 00654#31
- 75453-80-4#6074
- 103302-38-1#7696
- HMDB12199#24264
- 849654#31117
- Cl.NC1CC(=CC=C1)C(O)=O#153874
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.98 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.843
- 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.
BetaCell Transdifferentiation
Dataset #11 · 1095351