Molecule card · MolClass #19302

794

794: 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: 19302
InChIKey: OKJSQHIVLJMGND-NRFANRHFSA-N
Canonical SMILES: O=C2CN1C(=O)C(=NC=C1Cl)NC(CNC(=O)OCCCCOc3ccc(cc3(CN2))Cl)Cc4ccccc4
Standard InChI: InChI=1S/C27H29Cl2N5O5/c28-20-8-9-22-19(13-20)14-30-24(35)17-34-23(29)16-31-25(26(34)36)33-21(12-18-6-2-1-3-7-18)15-32-27(37)39-11-5-4-10-38-22/h1-3,6-9,13,16,21H,4-5,10-12,14-15,17H2,(H,30,35)(H,31,33)(H,32,37)/t21-/m0/s1
Stored Murcko scaffold: N=1C=CN2[CH]C1NC(CN[CH]OCCCCOc3ccccc3CN[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: 121.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.705; 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 · 794