Molecule card · MolClass #22048

3656

3656: 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: 22048
InChIKey: QCGFSYRPPNUOIR-AWEZNQCLSA-N
Canonical SMILES: N=C(N)c1ccc(cc1)CNC(=O)CN3C(=O)C(N)CSc2ccccc23
Standard InChI: InChI=1S/C19H21N5O2S/c20-14-11-27-16-4-2-1-3-15(16)24(19(14)26)10-17(25)23-9-12-5-7-13(8-6-12)18(21)22/h1-8,14H,9-11,20H2,(H3,21,22)(H,23,25)/t14-/m0/s1
Stored Murcko scaffold: S1c2ccccc2N([CH]CC1)C[CH]NCc3ccccc3

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.

3665#22056
3683#22072
4422#22769

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.805; 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 · 3656