Molecule card · MolClass #18672

156

156: 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: 18672
InChIKey: KMUXFASJKPVMGU-UHFFFAOYSA-N
Canonical SMILES: O=C(CNS(=O)(=O)C1CCCCC1)NC(CCNc2ccncc2)C(=O)N3CCCCC3
Standard InChI: InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)
Stored Murcko scaffold: n1ccc(cc1)NCCC([CH]N2CCCCC2)N[CH]CNSC3CCCCC3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.611 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.035; 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 · 156