Molecule card · MolClass #21501

3083

3083: 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: 21501
InChIKey: SDKQVJOMLLWQKD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)S(=O)(=O)NCCN4C(=O)C(NC2CCC2)=NC(=C4(c3cccc(N)c3))Cl
Standard InChI: InChI=1S/C23H26ClN7O3S/c24-20-19(15-3-1-4-16(25)13-15)31(23(32)22(30-20)29-17-5-2-6-17)12-11-28-35(33,34)18-9-7-14(8-10-18)21(26)27/h1,3-4,7-10,13,17,28H,2,5-6,11-12,25H2,(H3,26,27)(H,29,30)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NC3CCC3)CCNSc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.018 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.826; 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 · 3083