Structure of molecule 19619

Molecule card · MolClass #19619

1130

1130: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
19619
InChIKey
QQCQTZMFSIPMBC-UHFFFAOYSA-N
Canonical SMILES
CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2)Oc3ccccc3
Standard InChI
InChI=1S/C24H25N5O3/c1-16(17-9-13-21(14-10-17)32-20-5-3-2-4-6-20)28-22(30)15-27-24(31)29-19-11-7-18(8-12-19)23(25)26/h2-14,16H,15H2,1H3,(H3,25,26)(H,28,30)(H2,27,29,31)
Stored Murcko scaffold
O(c1ccccc1)c2ccc(cc2)CN[CH]CN[CH]Nc3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
129.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
431.488 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.415
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 · 1130