Molecule card · MolClass #19536

1047

1047: 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: 19536
InChIKey: FRWGOOHSKJKRKQ-UHFFFAOYSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(Cc2ccc(CN)cc2)NS(=O)(=O)c3ccc4CCCCCc4(c3)
Standard InChI: InChI=1S/C27H37N3O3S/c1-30(24-9-5-6-10-24)27(31)26(17-20-11-13-21(19-28)14-12-20)29-34(32,33)25-16-15-22-7-3-2-4-8-23(22)18-25/h11-16,18,24,26,29H,2-10,17,19,28H2,1H3
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2c(c1)CCCCC2)Cc3ccccc3)C4CCCC4

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.

4627#22964
4773#23101

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.568; 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 · 1047