Molecule card · MolClass #15120
3011475
3011475: 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
- 15120
- InChIKey
- NBBOYIREVURZMC-IUCAKERBSA-N
- Canonical SMILES
- C=C2C=C(C1(OCCCO1)C3OC23)Br
- Standard InChI
- InChI=1S/C10H11BrO3/c1-6-5-7(11)10(9-8(6)14-9)12-3-2-4-13-10/h5,8-9H,1-4H2/t8-,9-/m0/s1
- Stored Murcko scaffold
- O1CCCOC12C=C[CH]C3OC32
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 30.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.096 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.598
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3011475