Structure of molecule 19051

Molecule card · MolClass #19051

541

541: 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
19051
InChIKey
SFKMIHNNDBBUAF-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1ccc(CC(=O)C(=O)O)c(c1)OCCNC(=O)c2ccc(cc2)C(=O)N3CCCC3
Standard InChI
InChI=1S/C24H26N4O6/c25-21(26)18-8-7-17(13-19(29)24(32)33)20(14-18)34-12-9-27-22(30)15-3-5-16(6-4-15)23(31)28-10-1-2-11-28/h3-8,14H,1-2,9-13H2,(H3,25,26)(H,27,30)(H,32,33)
Stored Murcko scaffold
O(c1ccccc1)CCN[CH]c2ccc(cc2)[CH]N3CCCC3

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
162.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
466.487 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.898
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 · 541