Molecule card · MolClass #24382
1814-1801
1814-1801: 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
- Imported compound names
- 1814-1801Compound aggregation · compound_name
- MolClass ID
- 24382
- InChIKey
- IOAHGVOWQFADBU-WQLSENKSSA-N
- Canonical SMILES
- Oc3ccc(cc3(C=C2C(=O)Nc1ccccc12))Br
- Standard InChI
- InChI=1S/C15H10BrNO2/c16-10-5-6-14(18)9(7-10)8-12-11-3-1-2-4-13(11)17-15(12)19/h1-8,18H,(H,17,19)/b12-8-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]Nc3ccccc23
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.149 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.493
- 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.
Compound aggregation
Dataset #16 · 1814-1801