Structure of molecule 20440

Molecule card · MolClass #20440

1969

1969: 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
20440
InChIKey
QWLVBZMTHXDFED-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(OC)c(c1)S(=O)(=O)N2CCC(CC2)N(Cc3ccc4ccc(cc4(c3))C(=N)N)C(C)=O
Standard InChI
InChI=1S/C27H32N4O5S/c1-18(32)31(17-19-4-5-20-6-7-21(27(28)29)15-22(20)14-19)23-10-12-30(13-11-23)37(33,34)26-16-24(35-2)8-9-25(26)36-3/h4-9,14-16,23H,10-13,17H2,1-3H3,(H3,28,29)
Stored Murcko scaffold
[N](Cc1ccc2ccccc2c1)C3CCN(Sc4ccccc4)CC3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
134.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
524.634 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.711
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 · 1969