Molecule card · MolClass #20795

2347

2347: 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: 20795
InChIKey: BXHBWDXLNJGOCW-GOSISDBHSA-N
Canonical SMILES: NC(=N)c1ccc(CC(=O)C(=O)O)c(c1)OCC(CC(=O)O)NC(=O)C2CCN(CC2)c3ccncc3
Standard InChI: InChI=1S/C25H29N5O7/c26-23(27)17-2-1-16(11-20(31)25(35)36)21(12-17)37-14-18(13-22(32)33)29-24(34)15-5-9-30(10-6-15)19-3-7-28-8-4-19/h1-4,7-8,12,15,18H,5-6,9-11,13-14H2,(H3,26,27)(H,29,34)(H,32,33)(H,35,36)/t18-/m1/s1
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
2248#20700

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 196 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.8; 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 · 2347