Structure of molecule 20701

Molecule card · MolClass #20701

2249

2249: 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
20701
InChIKey
OFKBBMJLIRQERB-UHFFFAOYSA-N
Canonical SMILES
NC(=N)Nc1ccc(cc1)NC(=O)c3cccc(c2ccccc2)c3(O)
Standard InChI
InChI=1S/C20H18N4O2/c21-20(22)24-15-11-9-14(10-12-15)23-19(26)17-8-4-7-16(18(17)25)13-5-2-1-3-6-13/h1-12,25H,(H,23,26)(H4,21,22,24)
Stored Murcko scaffold
c1ccc(cc1)N[CH]c2cccc(c2)-c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
111.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
346.383 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.317
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 · 2249