Molecule card · MolClass #21091

2661

2661: 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: 21091
InChIKey: HPFDKVVIHIMWJC-FQEVSTJZSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c2ccc3ccc(cc3(c2))Cl)C4(=O)
Standard InChI: InChI=1S/C22H21ClN4O3S/c23-18-6-4-15-5-7-19(12-17(15)11-18)31(29,30)26-20-8-9-27(22(20)28)13-14-2-1-3-16(10-14)21(24)25/h1-7,10-12,20,26H,8-9,13H2,(H3,24,25)/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
1041#19530
1042#19531
2421#20869
2569#21002
2575#21008
2628#21059
2644#21074
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.947 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.073; 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 · 2661