Molecule card · MolClass #19530

1041

1041: 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: 19530
InChIKey: GPOFUALKQOPBLY-FQEVSTJZSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c2ccc3ccc(O)cc3(c2))C4(=O)
Standard InChI: InChI=1S/C22H22N4O4S/c23-21(24)16-3-1-2-14(10-16)13-26-9-8-20(22(26)28)25-31(29,30)19-7-5-15-4-6-18(27)11-17(15)12-19/h1-7,10-12,20,25,27H,8-9,13H2,(H3,23,24)/t20-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(Cc2ccccc2)CC1)c3ccc4ccccc4c3

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.

779#19288
791#19300
811#19318
1040#19529
1042#19531
2421#20869
2569#21002
2575#21008
2628#21059
2644#21074
2661#21091
2670#21100
2671#21101
3221#21635
3228#21642
3324#21731
3341#21747
4004#22367
4008#22370
4225#22577

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 144.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.045; 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 · 1041