Molecule card · MolClass #80858
BTB 10339
BTB 10339: 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
- BTB 10339Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80858
- InChIKey
- AKLGESQYXMFHBK-FBMGVBCBSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(O)c(c1)C(=NO)c2ccccc2
- Standard InChI
- InChI=1S/C17H19NO2/c1-17(2,3)13-9-10-15(19)14(11-13)16(18-20)12-7-5-4-6-8-12/h4-11,19-20H,1-3H3/b18-16+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccccc2
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.
- LOPAC 00410#434
- LOPAC 00995#622
- LOPAC 00631#965
- Dioxybenzone#1960
- Oxybenzone#2002
- 2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE#2190
- 3-DESMETHYL-5-DESHYDROXYSCLEROIN#2300
- 3,4-DIDESMETHYL-5-DESHYDROXY-3'-ETHOXYSCLEROIN#2310
- 111753-73-2#2764
- 119-61-9#4713
- 42017-89-0#5220
- 72-55-9#5296
- 90-94-8#5715
- 2465-27-2#6268
- NOCAS_M512#7294
- 134308-13-7#8588
- 22071-15-4#8687
- 1952164#11554
- 3634810#12207
- 3635011#12208
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.23
- 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 · BTB 10339