Molecule card · MolClass #7569
129176-05-2
129176-05-2: 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
- 7569
- InChIKey
- CYVGBDSVULTHJK-HRFVKAFMSA-N
- Canonical SMILES
- C(C1OC1Cl)Br
- Standard InChI
- InChI=1S/C3H4BrClO/c4-1-2-3(5)6-2/h2-3H,1H2/t2-,3-/m0/s1
- Stored Murcko scaffold
- O1CC1
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 00883#428
- LOPAC 01143#886
- NOCAS_M229#2702
- NOCAS_M419#2934
- NOCAS_M295#3010
- NOCAS_M412#3048
- NOCAS_M539#3112
- 30095-63-7#3209
- NOCAS_M294#3262
- NOCAS_M500#3297
- 75-21-8#3350
- NOCAS_M150#3535
- NOCAS_M184#3590
- NOCAS_M174#3798
- NOCAS_M471#3935
- 26761-45-5#3971
- NOCAS_M245#3976
- 16533-72-5#4081
- 17177-50-3#4158
- 10353-53-4#4200
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 171.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.394
- 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.
Ames Categorization
Dataset #6 · 129176-05-2