Structure of molecule 19707

Molecule card · MolClass #19707

1218

1218: 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
19707
InChIKey
BCCMTJJJFNGTRV-UHFFFAOYSA-N
Canonical SMILES
Nc1cccc(c1)NN3CCOC(CC(=O)NCc2ccc(cc2)C(N)=N)C3(=O)
Standard InChI
InChI=1S/C20H24N6O3/c21-15-2-1-3-16(10-15)25-26-8-9-29-17(20(26)28)11-18(27)24-12-13-4-6-14(7-5-13)19(22)23/h1-7,10,17,25H,8-9,11-12,21H2,(H3,22,23)(H,24,27)
Stored Murcko scaffold
O1CCN([CH]C1C[CH]NCc2ccccc2)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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
146.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.444 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.183
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 · 1218