Molecule card · MolClass #20788

2340

2340: 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: 20788
InChIKey: VSHOGRNAHIXNQF-XVYJZYCRSA-N
Canonical SMILES: CC5C(=O)N(C(=O)C1CC1)C6CCN(C(=O)C2CCCN2S(=O)(=O)c4cccc3c4(cccc3N(C)C))C56
Standard InChI: InChI=1S/C28H34N4O5S/c1-17-25-22(32(26(17)33)27(34)18-12-13-18)14-16-30(25)28(35)23-10-6-15-31(23)38(36,37)24-11-5-7-19-20(24)8-4-9-21(19)29(2)3/h4-5,7-9,11,17-18,22-23,25H,6,10,12-16H2,1-3H3/t17-,22-,23-,25+/m0/s1
Stored Murcko scaffold: S(c1cccc2ccccc12)N3CCCC3[CH]N4CCC5N([CH]CC45)[CH]C6CC6

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.661 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.361; 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 · 2340