Molecule card · MolClass #20423

1952

1952: 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: 20423
InChIKey: YGGDWBZARHRUFI-JKSUJKDBSA-N
Canonical SMILES: O=C1C=CC=CN1c2ccc(cc2)C(=O)NC4COCC4(NC(=O)c3ccc(Cl)s3)
Standard InChI: InChI=1S/C21H18ClN3O4S/c22-18-9-8-17(30-18)21(28)24-16-12-29-11-15(16)23-20(27)13-4-6-14(7-5-13)25-10-2-1-3-19(25)26/h1-10,15-16H,11-12H2,(H,23,27)(H,24,28)/t15-,16+/m0/s1
Stored Murcko scaffold: O1CC(N[CH]c2sccc2)C(N[CH]c3ccc(cc3)N4C=CC=C[CH]4)C1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.905 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.2; 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 · 1952