Structure of molecule 18619

Molecule card · MolClass #18619

100

100: 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
18619
InChIKey
YOUALJDPRVQZRM-NRFANRHFSA-N
Canonical SMILES
CC(=N)N1CCC(C1)Oc2ccc(cc2)CCc3cc4cc(ccc4(o3))C(=N)N
Standard InChI
InChI=1S/C23H26N4O2/c1-15(24)27-11-10-21(14-27)28-19-6-2-16(3-7-19)4-8-20-13-18-12-17(23(25)26)5-9-22(18)29-20/h2-3,5-7,9,12-13,21,24H,4,8,10-11,14H2,1H3,(H3,25,26)/t21-/m0/s1
Stored Murcko scaffold
o1c2ccccc2cc1CCc3ccc(OC4CNCC4)cc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
99.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
390.479 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.56
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 · 100