Molecule card · MolClass #19323

816

816: 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: 19323
InChIKey: WULQCAKBMUKJFS-NRFANRHFSA-N
Canonical SMILES: CN2CCOc4ccccc4(CNC(=O)CN1C(=O)C(=NC=C1Cl)NC(CNC(=O)C2)Cc3ccccc3)
Standard InChI: InChI=1S/C27H31ClN6O4/c1-33-11-12-38-22-10-6-5-9-20(22)14-29-25(36)18-34-23(28)16-31-26(27(34)37)32-21(15-30-24(35)17-33)13-19-7-3-2-4-8-19/h2-10,16,21H,11-15,17-18H2,1H3,(H,29,36)(H,30,35)(H,31,32)/t21-/m0/s1
Stored Murcko scaffold: N=1C=CN2[CH]C1NC(CN[CH]CNCCOc3ccccc3CN[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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 115.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.027 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.721; 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 · 816