Molecule card · MolClass #19964

1476

1476: 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: 19964
InChIKey: NDHOVFBCDTWFEE-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(CN1CCCC1))Cc6c3ccc(O)cc3sc6(c4ccc(nc4)OCCN5CCCC5)
Standard InChI: InChI=1S/C32H37N3O3S/c1-37-29-19-23(6-7-25(29)22-35-14-4-5-15-35)18-28-27-10-9-26(36)20-30(27)39-32(28)24-8-11-31(33-21-24)38-17-16-34-12-2-3-13-34/h6-11,19-21,36H,2-5,12-18,22H2,1H3
Stored Murcko scaffold: n1cc(ccc1OCCN2CCCC2)-c3sc4ccccc4c3Cc5ccc(cc5)CN6CCCC6

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.722 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.588; 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 · 1476