Molecule card · MolClass #20165

1691

1691: 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: 20165
InChIKey: KVEKZKVOVRZPMP-NRSZHQCHSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c3cc2ccccc2s3)
Standard InChI: InChI=1S/C29H36N6O3S/c1-32-22(17-19-9-3-2-4-10-19)28(38)35-16-8-13-23(35)27(37)34-21(12-7-15-33-29(30)31)26(36)25-18-20-11-5-6-14-24(20)39-25/h2-6,9-11,14,18,21-23,32H,7-8,12-13,15-17H2,1H3,(H,34,37)(H4,30,31,33)/t21?,22-,23+/m1/s1
Stored Murcko scaffold: s1c(cc2ccccc12)[CH]CN[CH]C3N([CH]CCc4ccccc4)CCC3

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.

4286#22638

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.702 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.416; 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 · 1691