Molecule card · MolClass #21689

3276

3276: 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: 21689
InChIKey: PPPVZDLBHIHSNX-FQEVSTJZSA-N
Canonical SMILES: Cc4nc(N)ccc4(CC(=O)CN3CCCCC(NS(=O)(=O)c1ccc2OCCc2(c1))C3(=O))
Standard InChI: InChI=1S/C23H28N4O5S/c1-15-16(5-8-22(24)25-15)12-18(28)14-27-10-3-2-4-20(23(27)29)26-33(30,31)19-6-7-21-17(13-19)9-11-32-21/h5-8,13,20,26H,2-4,9-12,14H2,1H3,(H2,24,25)/t20-/m0/s1
Stored Murcko scaffold: n1cccc(c1)C[CH]CN2[CH]C(NSc3ccc4OCCc4c3)CCCC2

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: 8; 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: 140.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.492; 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 · 3276