Molecule card · MolClass #20028

1548

1548: 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: 20028
InChIKey: PBDQJBFCQSMPKS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)c2ccc(cc2)Br)C(=O)c3nccs3
Standard InChI: InChI=1S/C21H26BrN7O5S2/c22-14-3-5-15(6-4-14)36(33,34)29-10-9-28(18(31)13-29)12-17(30)27-16(2-1-7-26-21(23)24)19(32)20-25-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,27,30)(H4,23,24,26)
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(Sc3ccccc3)CC2

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.

1477#19965
1495#19982
1503#19990
1505#19992
1511#19998
1522#20006
1536#20020
2079#20547
2777#21205
2824#21252
3163#21581
3907#22274
3910#22277
3949#22315
4886#23210
4895#23218
4934#23256

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 600.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.176; 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 · 1548