Molecule card · MolClass #13028
1917554
1917554: 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
- 13028
- InChIKey
- SBFVBDAIBAHHNW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(N1CCOCC1)C(Br)(Br)Br)c2ccccc2
- Standard InChI
- InChI=1S/C13H15Br3N2O2/c14-13(15,16)12(18-6-8-20-9-7-18)17-11(19)10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,17,19)
- Stored Murcko scaffold
- O1CCN(CN[CH]c2ccccc2)CC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.981 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.904
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1917554