Molecule card · MolClass #22177

3804

3804: 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: 22177
InChIKey: YJQFUOPHSUCEMH-UHFFFAOYSA-N
Canonical SMILES: NCc2cc(ccc2(CN1CCCC1))Cc6c3ccc(O)cc3sc6(c4ccc(cc4)OCCN5CCCC5)
Standard InChI: InChI=1S/C33H39N3O2S/c34-22-27-19-24(5-6-26(27)23-36-15-3-4-16-36)20-31-30-12-9-28(37)21-32(30)39-33(31)25-7-10-29(11-8-25)38-18-17-35-13-1-2-14-35/h5-12,19,21,37H,1-4,13-18,20,22-23,34H2
Stored Murcko scaffold: O(c1ccc(cc1)-c2sc3ccccc3c2Cc4ccc(cc4)CN5CCCC5)CCN6CCCC6

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.

1582#20056

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.749 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.319; 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 · 3804