Molecule card · MolClass #23214

4890

4890: 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: 23214
InChIKey: MWWWCVRGBAZEPY-MDKPJZGXSA-N
Canonical SMILES: NC1CCC(CC1)CC(=O)CN4CCCCC(NS(=O)(=O)c2ccc3OCCc3(c2))C4(=O)
Standard InChI: InChI=1S/C23H33N3O5S/c24-18-6-4-16(5-7-18)13-19(27)15-26-11-2-1-3-21(23(26)28)25-32(29,30)20-8-9-22-17(14-20)10-12-31-22/h8-9,14,16,18,21,25H,1-7,10-13,15,24H2/t16-,18-,21-/m0/s1
Stored Murcko scaffold: O1c2ccc(SNC3[CH]N(C[CH]CC4CCCCC4)CCCC3)cc2CC1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.592 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.534; 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 · 4890