Molecule card · MolClass #19652

1163

1163: 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: 19652
InChIKey: TVSPRIRMHVAWPW-QRKINALSSA-N
Canonical SMILES: C=CCC2C(=O)N(C3CCN(C(=O)OCc1ccccc1)C23)S(=O)(=O)c5cccc4ccccc45
Standard InChI: InChI=1S/C27H26N2O5S/c1-2-9-22-25-23(16-17-28(25)27(31)34-18-19-10-4-3-5-11-19)29(26(22)30)35(32,33)24-15-8-13-20-12-6-7-14-21(20)24/h2-8,10-15,22-23,25H,1,9,16-18H2/t22-,23+,25?/m1/s1
Stored Murcko scaffold: O([CH]N1CCC2N(Sc3cccc4ccccc34)[CH]CC12)Cc5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.595; 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 · 1163