Structure of molecule 21198

Molecule card · MolClass #21198

2770

2770: 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
21198
InChIKey
VXCUALOQISCVQB-UHFFFAOYSA-N
Canonical SMILES
CC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c4cccc3ccccc34
Standard InChI
InChI=1S/C26H30N4O3S/c1-18-12-14-30(15-13-18)26(31)23(17-19-6-4-9-21(16-19)25(27)28)29-34(32,33)24-11-5-8-20-7-2-3-10-22(20)24/h2-11,16,18,23,29H,12-15,17H2,1H3,(H3,27,28)
Stored Murcko scaffold
S(NC([CH]N1CCCCC1)Cc2ccccc2)c3cccc4ccccc34

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
124.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
478.608 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.404
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 · 2770