Structure of molecule 5999

Molecule card · MolClass #5999

64432-06-0

64432-06-0: 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
5999
InChIKey
CANAPGLEBDTCAF-UHFFFAOYSA-N
Canonical SMILES
C=C5CC26(CCC1C(C)(CCCC1(C)C6(CCC5(C2)(OC4OC(CO)C(O)C(O)C4(OC3OC(C)C(O)C(O)C3(O)))))C(=O)OC7OC(CO)C(O)C(O)C7(O))
Standard InChI
InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3
Stored Murcko scaffold
O([CH]C1CCCC2C1CCC34C[CH]C(OC5OCCCC5OC6OCCCC6)(CCC23)C4)C7OCCCC7

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
17
CDK 2.12 · 2026-08-19
Hydrogen bond donors
10
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
274.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
788.874 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.746
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.

  • Toxicity Benchmark

    Dataset #5 · 64432-06-0