Molecule card · MolClass #22982

4647

4647: 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: 22982
InChIKey: BMKKZVYRLGQPSR-QFIPXVFZSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)N(CC(=O)O)C4CCN(Cc3cccc(c3)C(=N)N)C4(=O)
Standard InChI: InChI=1S/C25H26N4O6S/c1-35-20-7-5-17-6-8-21(13-19(17)12-20)36(33,34)29(15-23(30)31)22-9-10-28(25(22)32)14-16-3-2-4-18(11-16)24(26)27/h2-8,11-13,22H,9-10,14-15H2,1H3,(H3,26,27)(H,30,31)/t22-/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
2661#21091
2670#21100
2671#21101
3221#21635
3228#21642
3324#21731
3341#21747
4004#22367
4008#22370

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.392; 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 · 4647