Structure of molecule 20025

Molecule card · MolClass #20025

1541

1541: 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
20025
InChIKey
NRUUVHLUHWJLNA-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)NCC(=O)NC(Cc2ccc3c(N)nccc3(c2))C(=O)N4CCCCC4
Standard InChI
InChI=1S/C26H31N5O4S/c1-18-5-8-21(9-6-18)36(34,35)29-17-24(32)30-23(26(33)31-13-3-2-4-14-31)16-19-7-10-22-20(15-19)11-12-28-25(22)27/h5-12,15,23,29H,2-4,13-14,16-17H2,1H3,(H2,27,28)(H,30,32)
Stored Murcko scaffold
n1ccc2cc(ccc2c1)CC([CH]N3CCCCC3)N[CH]CNSc4ccccc4

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
142.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
509.623 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.554
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 1541