Molecule card · MolClass #22340

3975

3975: 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: 22340
InChIKey: APLBUSRQDBJWAR-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Oc3ccc(NC(=O)Nc2ccccc2)c(n3)Oc4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C26H23N7O3/c27-23(28)16-6-4-10-19(14-16)35-22-13-12-21(32-26(34)31-18-8-2-1-3-9-18)25(33-22)36-20-11-5-7-17(15-20)24(29)30/h1-15H,(H3,27,28)(H3,29,30)(H2,31,32,34)
Stored Murcko scaffold: n1c(Oc2ccccc2)ccc(N[CH]Nc3ccccc3)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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.868; 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 · 3975