Molecule card · MolClass #19331

824

824: 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: 19331
InChIKey: AVJHADKKBIXATH-NRFANRHFSA-N
Canonical SMILES: O=C2CN1C(=O)C(=NC=C1Cl)NC(CNCCOCCOc3ccccc3(CN2))Cc4ccccc4
Standard InChI: InChI=1S/C26H30ClN5O4/c27-23-17-30-25-26(34)32(23)18-24(33)29-15-20-8-4-5-9-22(20)36-13-12-35-11-10-28-16-21(31-25)14-19-6-2-1-3-7-19/h1-9,17,21,28H,10-16,18H2,(H,29,33)(H,30,31)/t21-/m0/s1
Stored Murcko scaffold: N=1C=CN2[CH]C1NC(CNCCOCCOc3ccccc3CN[CH]C2)Cc4ccccc4

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.

801#19308

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.001 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.12; 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 · 824