Molecule card · MolClass #7844

20702-77-6

20702-77-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 7844
InChIKey: ITVGXXMINPYUHD-CUVHLRMHSA-N
Canonical SMILES: COc4ccc(CCC(=O)c1c(O)cc(cc1(O))OC3OC(CO)C(O)C(O)C3(OC2OC(C)C(O)C(O)C2(O)))cc4(O)
Standard InChI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
Stored Murcko scaffold: O(c1ccc(cc1)[CH]CCc2ccccc2)C3OCCCC3OC4OCCCC4

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.

20702-77-6#2592

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 245.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 612.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.338; 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.

Ames Categorization
Dataset #6 · 20702-77-6