Molecule card · MolClass #1314
Boldine
Boldine: 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
- BoldineFlucanozole Synergizer · compound_name
- MolClass ID
- 1314
- InChIKey
- LZJRNLRASBVRRX-ZDUSSCGKSA-N
- Canonical SMILES
- COc1cc3c(cc1(O))CC2c4c(CCN2(C))cc(O)c(OC)c34
- Standard InChI
- InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)-c3cccc4c3C(NCC4)C2
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 01342#628
- LOPAC 00266#770
- LOPAC 00270#896
- LOPAC 00257#1213
- LOPAC 00267#1214
- LOPAC 00265#1217
- R(-) Apomorphine hydrochloride hemihydrate#1322
- Isocorydine (+)#1459
- 3153-55-7#6628
- 3153-55-7#8781
- apomorphine_r#9261
- 907267#15401
- 850486#35883
- 7975757#37158
- Cl.COc1ccc2CC3N(C)CCc4cccc(c34)c2c1O#153716
- Cl.CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c13#153720
- Br.CN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c13#153721
- Br.CCCN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c13#153722
- Br.Oc1ccc2CC3N(CCc4cccc(c34)c2c1O)CC=C#153725
- Cl.CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c13#154128
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.258
- 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.
Flucanozole Synergizer
Dataset #3 · Boldine