Structure of molecule 19628

Molecule card · MolClass #19628

1139

1139: 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
19628
InChIKey
OLBPGRQBPDNABF-UHFFFAOYSA-N
Canonical SMILES
O=C(CNC(=O)Nc1ccc(cc1)Cl)Nc2ccc(cc2)N3CCOCC3(=O)
Standard InChI
InChI=1S/C19H19ClN4O4/c20-13-1-3-15(4-2-13)23-19(27)21-11-17(25)22-14-5-7-16(8-6-14)24-9-10-28-12-18(24)26/h1-8H,9-12H2,(H,22,25)(H2,21,23,27)
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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
99.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.832 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.944
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 · 1139