Structure of molecule 23010

Molecule card · MolClass #23010

4676

4676: 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
23010
InChIKey
XLSCAIINAJTPLZ-JDXGNMNLSA-N
Canonical SMILES
OCCOCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(Cc3ccccc3)C(=O)N4CCC(CCF)CC4
Standard InChI
InChI=1S/C32H41FN4O5S/c33-15-11-25-13-17-37(18-14-25)32(39)30(22-27-9-5-2-6-10-27)36-43(40,41)31-23-34-16-12-29(31)35-28(24-42-20-19-38)21-26-7-3-1-4-8-26/h1-10,12,16,23,25,28,30,36,38H,11,13-15,17-22,24H2,(H,34,35)/t28-,30-/m0/s1
Stored Murcko scaffold
n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)Cc4ccccc4)c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
129.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
612.757 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.138
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 · 4676