Molecule card · MolClass #1857
Helveticoside
Helveticoside: 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
- HelveticosideFlucanozole Synergizer · compound_name
- MolClass ID
- 1857
- InChIKey
- QBILRDAMJUPXCX-RIBQKGKFSA-N
- Canonical SMILES
- CC1OC(CC(O)C1(O))OC2CCC3(C=O)(C4CCC5(C)(C(CCC5(O)(C4(CCC3(O)(C2))))C=6COC(=O)C=6))
- Standard InChI
- InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18?,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1
- Stored Murcko scaffold
- O1[CH]C=C(C1)C2CCC3C2CCC4C5CCC(OC6OCCCC6)CC5CCC34
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 01110#870
- CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1COC(=O)C=1#155048
- O.O.O.O.O.O.O.O.CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2COC(=O)C=2)C(O)C(O)C1O#155256
- COC1C(O)C(OC2CCC3(C=O)C4C(OC(C)=O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1OC(C)=O#155531
- COC1C(O)C(C)OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2COC(=O)C=2)C1O#155539
- COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O#155548
- COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O#155848
- COC1CC(OC(C)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC(C)=O)C2COC(=O)C=2)C1#155859
- CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O#155934
- COC1CC(OC(C)C1O)OC1CCC2(C)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1COC(=O)C=1#156248
- COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(CCC43O)C3COC(=O)C=3)C2)C1O#156385
- COC1C(O)C(C)OC(OC2CCC3(C=O)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2COC(=O)C=2)C1O.CC(O)=O#156486
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 534.639 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.742
- 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 · Helveticoside