Molecule card · MolClass #19971

1483

1483: 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: 19971
InChIKey: NVNOZTZNKBRSDF-UHFFFAOYSA-N
Canonical SMILES: OC(=O)Cn2c(cc1cnccc12)CN3CCN(CC3(=O))S(=O)(=O)c5cc4ccc(cc4s5)Cl
Standard InChI: InChI=1S/C22H19ClN4O5S2/c23-16-2-1-14-8-22(33-19(14)9-16)34(31,32)26-6-5-25(20(28)12-26)11-17-7-15-10-24-4-3-18(15)27(17)13-21(29)30/h1-4,7-10H,5-6,11-13H2,(H,29,30)
Stored Murcko scaffold: n1ccc2[nH]c(cc2c1)CN3[CH]CN(Sc4sc5ccccc5c4)CC3

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.

3295#21706
3906#22273
4255#22607
4384#22732

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.996 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.543; 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 · 1483