Structure of molecule 8954

Molecule card · MolClass #8954

7059-24-7

7059-24-7: 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
8954
InChIKey
ZYVSOIYQKUDENJ-BDDKMQHESA-N
Canonical SMILES
COC1C(C)OC(CC1(O))OC2CC(OC(C)C2(OC(C)=O))Oc8cc7cc6CC(C(OC)C(=O)C(O)C(C)O)C(OC5CC(OC4CC(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(O)C(C)O4)C(O)C(C)O5)C(=O)c6c(O)c7c(O)c8(C)
Standard InChI
InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27-,32+,33-,35-,36-,37-,38?,39?,40?,41?,42?,46+,47+,48+,52-,53+,54+,55-,56+,57-/m0/s1
Stored Murcko scaffold
O(c1ccc2cc3[CH]C(OC4OCCC(OC5OCCC(OC6OCCCC6)C5)C4)CCc3cc2c1)C7OCCC(OC8OCCCC8)C7

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
25
CDK 2.12 · 2026-08-19
Hydrogen bond donors
8
CDK 2.12 · 2026-08-19
Rotatable bonds
20
CDK 2.12 · 2026-08-19
Topological polar surface area
359.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
1183.248 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.747
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 · 7059-24-7