Molecule card · MolClass #22708

4359

4359: 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: 22708
InChIKey: ZYYMCOZRPAHLRN-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccccc1)c2ccn(n2)C(=O)c3ccccc3
Standard InChI: InChI=1S/C17H13N3O2/c21-16(18-14-9-5-2-6-10-14)15-11-12-20(19-15)17(22)13-7-3-1-4-8-13/h1-12H,(H,18,21)
Stored Murcko scaffold: n1c(ccn1[CH]c2ccccc2)[CH]Nc3ccccc3

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.

1430920#16981
1982#20453

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.965; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4359