Molecule card · MolClass #20700

2248

2248: 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: 20700
InChIKey: DGVKKEJKOXZCER-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(CCC(=O)O)c(c1)OCCNC(=O)C2CCN(CC2)c3ccncc3
Standard InChI: InChI=1S/C23H29N5O4/c24-22(25)18-2-1-16(3-4-21(29)30)20(15-18)32-14-11-27-23(31)17-7-12-28(13-8-17)19-5-9-26-10-6-19/h1-2,5-6,9-10,15,17H,3-4,7-8,11-14H2,(H3,24,25)(H,27,31)(H,29,30)
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.

492#19004
545#19055
2347#20795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.738; 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 · 2248