Structure of molecule 21127

Molecule card · MolClass #21127

2698

2698: 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
21127
InChIKey
YQSBYVSUIBXPKH-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1ccc(cc1)CNC(=O)CC3OCCN(NC(=O)c2ccccc2)C3(=O)
Standard InChI
InChI=1S/C21H23N5O4/c22-19(23)15-8-6-14(7-9-15)13-24-18(27)12-17-21(29)26(10-11-30-17)25-20(28)16-4-2-1-3-5-16/h1-9,17H,10-13H2,(H3,22,23)(H,24,27)(H,25,28)
Stored Murcko scaffold
O1CCN([CH]C1C[CH]NCc2ccccc2)N[CH]c3ccccc3

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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
137.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
409.439 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.653
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 · 2698