Molecule card · MolClass #19228

718

718: 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: 19228
InChIKey: ZWXFJUPNUWRODU-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccc(nc1)OCCN2CCCC2)c6c3ccccc3sc6(c4ccc(cc4)OCCN5CCCC5)
Standard InChI: InChI=1S/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2
Stored Murcko scaffold: n1cc(ccc1OCCN2CCCC2)[CH]c3c(sc4ccccc43)-c5ccc(OCCN6CCCC6)cc5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.706 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.858; 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 · 718