Structure of molecule 7651

Molecule card · MolClass #7651

125676-80-4

125676-80-4: 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
7651
InChIKey
DVWGIWHUFAGTJO-XUHJUXAQSA-N
Canonical SMILES
CC(=O)OC5C(O)C(OC(=O)C=Cc1ccc(O)cc1)C(CO)OC5(OC34(C=C(C)C2(CC2)C(C)(O)C4(C(=O)C(C)(C)C3)))
Standard InChI
InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26+,28+,30-,32+/m1/s1
Stored Murcko scaffold
O([CH]C=Cc1ccccc1)C2COC(OC34C=CC5(CC5)CC4[CH]CC3)CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
169.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
600.655 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.615
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Ames Categorization

    Dataset #6 · 125676-80-4