Structure of molecule 20056

Molecule card · MolClass #20056

1582

1582: 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
20056
InChIKey
GHEMVOFVZQDLMK-UHFFFAOYSA-N
Canonical SMILES
COc2cc(ccc2(CN1CCCC1))Cc6c3ccc(O)cc3sc6(c4ccc(cc4)OCCN5CCCC5(CO))
Standard InChI
InChI=1S/C34H40N2O4S/c1-39-32-20-24(6-7-26(32)22-35-14-2-3-15-35)19-31-30-13-10-28(38)21-33(30)41-34(31)25-8-11-29(12-9-25)40-18-17-36-16-4-5-27(36)23-37/h6-13,20-21,27,37-38H,2-5,14-19,22-23H2,1H3
Stored Murcko scaffold
O(c1ccc(cc1)-c2sc3ccccc3c2Cc4ccc(cc4)CN5CCCC5)CCN6CCCC6

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
93.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
572.76 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.44
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 · 1582