Structure of molecule 20483

Molecule card · MolClass #20483

2012

2012: 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
20483
InChIKey
BADBXHHJFGZPSY-ZZXKWVIFSA-N
Canonical SMILES
COc4cc(O)ccc4(CCC(c1ccc(O)cc1)c3c(C=Cc2ccc(O)cc2)cc(O)cc3(OC))
Standard InChI
InChI=1S/C31H30O6/c1-36-29-18-26(34)15-9-22(29)10-16-28(21-7-13-25(33)14-8-21)31-23(17-27(35)19-30(31)37-2)6-3-20-4-11-24(32)12-5-20/h3-9,11-15,17-19,28,32-35H,10,16H2,1-2H3/b6-3+
Stored Murcko scaffold
c1ccc(cc1)C=Cc2ccccc2C(c3ccccc3)CCc4ccccc4

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
4
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
99.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
498.567 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.845
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.

  • Thrombin Molecule Binding

    Dataset #14 · 2012