Molecule card · MolClass #20706

2254

2254: 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: 20706
InChIKey: SCJOWVHNIQGJTQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Oc3ccc(NC(=O)c2ccccc2)c(n3)Oc4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C26H22N6O3/c27-23(28)17-8-4-10-19(14-17)34-22-13-12-21(31-25(33)16-6-2-1-3-7-16)26(32-22)35-20-11-5-9-18(15-20)24(29)30/h1-15H,(H3,27,28)(H3,29,30)(H,31,33)
Stored Murcko scaffold: n1c(Oc2ccccc2)ccc(N[CH]c3ccccc3)c1Oc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.379; 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 · 2254