Structure of molecule 23069

Molecule card · MolClass #23069

4738

4738: 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
23069
InChIKey
VFLMZJNMYXEIDM-UHFFFAOYSA-N
Canonical SMILES
CN3C(=O)C(OCc1ccc(cc1)C(=N)N)Oc2cc(ccc23)C(=O)N(CC(=O)O)c4ccccc4
Standard InChI
InChI=1S/C26H24N4O6/c1-29-20-12-11-18(24(33)30(14-22(31)32)19-5-3-2-4-6-19)13-21(20)36-26(25(29)34)35-15-16-7-9-17(10-8-16)23(27)28/h2-13,26H,14-15H2,1H3,(H3,27,28)(H,31,32)
Stored Murcko scaffold
[N]([CH]c1ccc2[N][CH]C(Oc2c1)OCc3ccccc3)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
146.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
488.493 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.494
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 · 4738