Molecule card · MolClass #3551
118354-49-7
118354-49-7: 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
- 3551
- InChIKey
- MIDVMZDXCQOCLI-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC3C(C1)c2ccc(cc2C4OC34)Br
- Standard InChI
- InChI=1S/C14H15BrO/c15-8-5-6-10-9-3-1-2-4-11(9)13-14(16-13)12(10)7-8/h5-7,9,11,13-14H,1-4H2
- Stored Murcko scaffold
- O1C2c3ccccc3C4CCCCC4C12
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.
- 118354-50-0#3241
- 28352-32-1#3302
- 121625-60-3#4297
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.172 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.261
- 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.
Toxicity Benchmark
Dataset #5 · 118354-49-7