Structure of molecule 19661

Molecule card · MolClass #19661

1172

1172: 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
19661
InChIKey
QYWNLMIVGBKTLS-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc(CCNN2CCOC(CC(=O)NCc1ccc(cc1)C(=N)N)C2(=O))cc3
Standard InChI
InChI=1S/C23H29N5O3/c1-16-2-4-17(5-3-16)10-11-27-28-12-13-31-20(23(28)30)14-21(29)26-15-18-6-8-19(9-7-18)22(24)25/h2-9,20,27H,10-15H2,1H3,(H3,24,25)(H,26,29)
Stored Murcko scaffold
O1CCN([CH]C1C[CH]NCc2ccccc2)NCCc3ccccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
120.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
423.509 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.739
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 · 1172