Molecule card · MolClass #19004

492

492: 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: 19004
InChIKey: ZVHHPSOHERQYON-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OCCNC(=O)C2CCN(CC2)c3ccncc3
Standard InChI: InChI=1S/C20H25N5O2/c21-19(22)16-2-1-3-18(14-16)27-13-10-24-20(26)15-6-11-25(12-7-15)17-4-8-23-9-5-17/h1-5,8-9,14-15H,6-7,10-13H2,(H3,21,22)(H,24,26)
Stored Murcko scaffold: n1ccc(cc1)N2CCC([CH]NCCOc3ccccc3)CC2

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.

545#19055
2248#20700
2347#20795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 104.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.142; 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 · 492