Molecule card · MolClass #20305

1831

1831: 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: 20305
InChIKey: NRQVMRVMPKGSPS-SJORKVTESA-N
Canonical SMILES: NC(=N)c3cc(CNC(=O)C2C=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))sc3(N)
Standard InChI: InChI=1S/C22H32N6O4S/c23-19(24)15-10-14(33-20(15)25)11-27-21(31)17-7-4-8-28(17)22(32)16(26-12-18(29)30)9-13-5-2-1-3-6-13/h4,7,10,13,16-17,26H,1-3,5-6,8-9,11-12,25H2,(H3,23,24)(H,27,31)(H,29,30)/t16-,17+/m1/s1
Stored Murcko scaffold: s1cccc1CN[CH]C2C=CCN2[CH]CCC3CCCCC3

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.

1833#20307
1836#20310
1837#20311
1852#20326
3067#21486
3330#21736
4279#22631

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.416; 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 · 1831