Molecule card · MolClass #21260

2833

2833: 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: 21260
InChIKey: VQFAMJKVWOQGPA-GOSISDBHSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1)S(=O)(=O)Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C22H31N7O4S2/c23-22(24)26-8-4-7-18(20(31)21-25-9-14-34-21)27-19(30)15-28-10-12-29(13-11-28)35(32,33)16-17-5-2-1-3-6-17/h1-3,5-6,9,14,18H,4,7-8,10-13,15-16H2,(H,27,30)(H4,23,24,26)/t18-/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2CCN(SCc3ccccc3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.091; 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 · 2833