Molecule card · MolClass #17447
2060128
2060128: 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
- MolClass ID
- 17447
- InChIKey
- UXEQRVDJXHNPFC-YZWLQPDGSA-N
- Canonical SMILES
- COC(=O)CC5C1(C)(CC26(OC4(C)(OC7(C(OC)C2(OC)(C1(OC(C)=O)))(C8C(C(=O)OC(c3ccoc3)C8(C)(C(OC(=O)C(C)C)C(OC)C7(O4)(C56(C))))=C(OC)C(C)C))))
- Standard InChI
- InChI=1S/C43H58O16/c1-20(2)27(49-11)26-28-37(7,29(55-33(26)47)23-15-16-53-18-23)30(56-32(46)21(3)4)31(50-12)43-38(8)24(17-25(45)48-10)36(6)19-40(38)42(52-14,34(36)54-22(5)44)35(51-13)41(28,43)58-39(9,57-40)59-43/h15-16,18,20-21,24,28-31,34-35H,17,19H2,1-14H3/b27-26-/t24-,28?,29-,30?,31+,34?,35-,36?,37+,38+,39?,40?,41+,42-,43-/m0/s1
- Stored Murcko scaffold
- o1ccc(c1)C2O[CH][CH]C3C2CCC45OC6OC78CC(CC7CC34O6)CC85
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.
- COC(=O)CC1C2(C)CC34OC5(C)OC6(C7C(=C(O)C(C)C)C(=O)OC(c8ccoc8)C7(C)C(OC(C)=O)C(OC(C)=O)C6(O5)C13C)C(OC(C)=O)C4(O)C2OC(=O)C(C)C#155463
- CC(C)C(O)=C1C(=O)OC(c2ccoc2)C2(C)C(O)C(O)C34OC5(C)OC3(C12)C(O)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)O#155487
- COC(=O)CC1C2(C)CC34OC5(C)OC6(C7C(=C(OC)C(C)C)C(=O)OC(c8ccoc8)C7(C)C(OC(=O)C(C)C)C(OC)C6(O5)C13C)C(OC)C4(OC)C2OC(C)=O#155541
- COC1C(OC(=O)C(C)C)C2(C)C(OC(=O)C(C2C23OC4(C)OC56CC(C)(C(CC(=O)OC)C5(C)C12O4)C(OC(C)=O)C6(OC)C3OC)=C(O)C(C)C)c1cocc1#156217
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 182.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 830.913 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.386
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2060128