Structure of molecule 19618

Molecule card · MolClass #19618

1129

1129: 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
19618
InChIKey
RRCXREQVOJVUTO-UHFFFAOYSA-N
Canonical SMILES
CCN(Cc1ccncc1)C(=O)c2cc(cc(c2)Cl)OCCCON=C(N)N
Standard InChI
InChI=1S/C19H24ClN5O3/c1-2-25(13-14-4-6-23-7-5-14)18(26)15-10-16(20)12-17(11-15)27-8-3-9-28-24-19(21)22/h4-7,10-12H,2-3,8-9,13H2,1H3,(H4,21,22,24)
Stored Murcko scaffold
n1ccc(cc1)C[N][CH]c2ccccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
116.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
405.879 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.921
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 · 1129