Molecule card · MolClass #22530

4176

4176: 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: 22530
InChIKey: XFBPQAYYLYHDNS-UHFFFAOYSA-N
Canonical SMILES: Cn3c(CNc1ccc(cc1)C(=N)N)nc2cc(ccc23)C(=O)N(CC(=O)O)c4ccccc4
Standard InChI: InChI=1S/C25H24N6O3/c1-30-21-12-9-17(25(34)31(15-23(32)33)19-5-3-2-4-6-19)13-20(21)29-22(30)14-28-18-10-7-16(8-11-18)24(26)27/h2-13,28H,14-15H2,1H3,(H3,26,27)(H,32,33)
Stored Murcko scaffold: [N]([CH]c1ccc2[nH]c(nc2c1)CNc3ccccc3)c4ccccc4

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.

4464#22808
4465#22809

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.926; 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 · 4176