Structure of molecule 19484

Molecule card · MolClass #19484

995

995: 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
19484
InChIKey
FWTQOPWAMQXIMI-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1ccc2cc(ccc2(c1))C(=O)Nc3cccc(c3)OC4CCCC4
Standard InChI
InChI=1S/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)
Stored Murcko scaffold
O(c1cccc(c1)N[CH]c2ccc3ccccc3c2)C4CCCC4

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
88.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
373.448 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.043
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 · 995