Structure of molecule 19175

Molecule card · MolClass #19175

665

665: 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
19175
InChIKey
AWLKYQIQLOMSCA-UHFFFAOYSA-N
Canonical SMILES
Cc1cn(C)c(n1)c2cccc(c2)Oc3cc(cc(n3)Oc4cc(ccc4(O))C(=N)N)C(=O)O
Standard InChI
InChI=1S/C24H21N5O5/c1-13-12-29(2)23(27-13)15-4-3-5-17(8-15)33-20-10-16(24(31)32)11-21(28-20)34-19-9-14(22(25)26)6-7-18(19)30/h3-12,30H,1-2H3,(H3,25,26)(H,31,32)
Stored Murcko scaffold
n1cc[nH]c1-c2cccc(Oc3nc(Oc4ccccc4)ccc3)c2

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
156.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
459.455 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.486
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 · 665