Molecule card · MolClass #21393

2974

2974: 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: 21393
InChIKey: QTXVVWRWTOUXLI-UHFFFAOYSA-N
Canonical SMILES: N=C4OCCN4(Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl)
Standard InChI: InChI=1S/C23H19Cl2N5O3/c24-16-5-7-19(18(11-16)22(32)29-20-8-6-17(25)12-27-20)28-21(31)15-3-1-14(2-4-15)13-30-9-10-33-23(30)26/h1-8,11-12,26H,9-10,13H2,(H,28,31)(H,27,29,32)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4[CH]OCC4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.823; 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 · 2974