Molecule card · MolClass #21747

3341

3341: 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: 21747
InChIKey: QYBYIJVOSNTBCB-NRFANRHFSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC4CCN(Cc3cc(N)cc(c3)C(=N)N)C4(=O)
Standard InChI: InChI=1S/C23H25N5O4S/c1-32-19-4-2-15-3-5-20(12-16(15)11-19)33(30,31)27-21-6-7-28(23(21)29)13-14-8-17(22(25)26)10-18(24)9-14/h2-5,8-12,21,27H,6-7,13,24H2,1H3,(H3,25,26)/t21-/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
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.549; 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 · 3341