Structure of molecule 19599

Molecule card · MolClass #19599

1110

1110: 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
19599
InChIKey
TWXYXCQOGPSRAK-LJQANCHMSA-N
Canonical SMILES
CCCC(NC(=O)Nc1ccc(cc1)Cl)C(=O)Nc2ccc(cc2)N3CCOCC3(=O)
Standard InChI
InChI=1S/C22H25ClN4O4/c1-2-3-19(26-22(30)25-17-6-4-15(23)5-7-17)21(29)24-16-8-10-18(11-9-16)27-12-13-31-14-20(27)28/h4-11,19H,2-3,12-14H2,1H3,(H,24,29)(H2,25,26,30)/t19-/m1/s1
Stored Murcko scaffold
O1C[CH]N(c2ccc(cc2)N[CH]CN[CH]Nc3ccccc3)CC1

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
99.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
444.912 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.397
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 · 1110