Molecule card · MolClass #20909

2464

2464: 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: 20909
InChIKey: LNSJQGHCYSQTRJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C=3CC(Cc2ccccc2)(ON=3)C(=O)Nc4ccc(cc4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C30H27N5O4S/c31-28(32)23-10-6-9-22(17-23)26-19-30(39-35-26,18-20-7-2-1-3-8-20)29(36)34-24-15-13-21(14-16-24)25-11-4-5-12-27(25)40(33,37)38/h1-17H,18-19H2,(H3,31,32)(H,34,36)(H2,33,37,38)
Stored Murcko scaffold: N=1OC([CH]Nc2ccc(cc2)-c3ccccc3)(Cc4ccccc4)CC1c5ccccc5

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 553.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.762; 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 · 2464