Molecule card · MolClass #23006

4672

4672: 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: 23006
InChIKey: YPSXMLHFZYLLMR-UHFFFAOYSA-N
Canonical SMILES: O=C(CCCCNC(=O)OCc1ccccc1)OCN3C(=O)c2ccccc2S3(=O)(=O)
Standard InChI: InChI=1S/C21H22N2O7S/c24-19(12-6-7-13-22-21(26)29-14-16-8-2-1-3-9-16)30-15-23-20(25)17-10-4-5-11-18(17)31(23,27)28/h1-5,8-11H,6-7,12-15H2,(H,22,26)
Stored Murcko scaffold: O([CH]NCCCC[CH]OCN1Sc2ccccc2[CH]1)Cc3ccccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.689; 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 · 4672