Molecule card · MolClass #53905
BTBT 00050
BTBT 00050: 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
- BTBT 00050Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 53905
- InChIKey
- CJHSOCYXEPXZJP-GHXNOFRVSA-N
- Canonical SMILES
- O=C(C=C2C(=O)Nc1ccc(cc12)Br)c3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C17H10BrNO4/c18-10-2-3-13-11(6-10)12(17(21)19-13)7-14(20)9-1-4-15-16(5-9)23-8-22-15/h1-7H,8H2,(H,19,21)/b12-7-
- Stored Murcko scaffold
- O1c2ccc([CH]C=C3[CH]Nc4ccccc34)cc2OC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.17 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.002
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTBT 00050