Molecule card · MolClass #1601
Protoveratrine A
Protoveratrine A: 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
- Protoveratrine AFlucanozole Synergizer · compound_name
- MolClass ID
- 1601
- InChIKey
- HYTGGNIMZXFORS-IBVMHWDQSA-N
- Canonical SMILES
- CCC(C)C(=O)OC4C(O)C2C(CN1CC(C)CCC1C2(C)(O))C3CC57(OC6(O)(C(CCC7(C)(C6(C(OC(C)=O)C(OC(C)=O)C5(C34(O)))))OC(=O)C(C)(O)CC))
- Standard InChI
- InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24?,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37+,38+,39+,40-,41-/m0/s1
- Stored Murcko scaffold
- O1C2CCCC3C2CCC4C5CCC6CC7N(CCCC7)CC6C5CC134
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.
- VERATRINE SULFATE#2140
- 1445#15123
- CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O.OS(O)(=O)=O#151918
- CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O)OC(=O)C(C)(O)CC#155333
- CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O)OC(=O)C(C)(O)C(C)O#156383
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 218.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 793.939 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.901
- 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 · Protoveratrine A