Structure of molecule 19168

Molecule card · MolClass #19168

658

658: 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
19168
InChIKey
ICJRTFAHVMZUFX-UHFFFAOYSA-N
Canonical SMILES
NCc1ccc(cc1)CNC(=O)CC(=O)NCc2ccc(cc2)CNC(=O)CC(=O)NCc3ccc(CN)cc3
Standard InChI
InChI=1S/C30H36N6O4/c31-15-21-1-5-23(6-2-21)17-33-27(37)13-29(39)35-19-25-9-11-26(12-10-25)20-36-30(40)14-28(38)34-18-24-7-3-22(16-32)4-8-24/h1-12H,13-20,31-32H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
Stored Murcko scaffold
c1ccc(cc1)CN[CH]C[CH]NCc2ccc(cc2)CN[CH]C[CH]NCc3ccccc3

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
168.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
544.646 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.624
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 658