Molecule card · MolClass #19990

1503

1503: 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: 19990
InChIKey: FJQKOLNFNAVZOQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)c2ccc(c(c2)Cl)Cl)C(=O)c3nccs3
Standard InChI: InChI=1S/C21H25Cl2N7O5S2/c22-14-4-3-13(10-15(14)23)37(34,35)30-8-7-29(18(32)12-30)11-17(31)28-16(2-1-5-27-21(24)25)19(33)20-26-6-9-36-20/h3-4,6,9-10,16H,1-2,5,7-8,11-12H2,(H,28,31)(H4,24,25,27)
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
1505#19992
1511#19998
1522#20006
1536#20020
1548#20028
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: 590.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.622; 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 · 1503