Molecule card · MolClass #21969

3573

3573: 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: 21969
InChIKey: DQOQFMOLZOCBPE-UHFFFAOYSA-N
Canonical SMILES: CN(C)c4cccc1c4(cccc1S(=O)(=O)NC(CCCN2CCN=C2(N))C(=O)N3CCCCC3)
Standard InChI: InChI=1S/C25H36N6O3S/c1-29(2)22-12-6-10-20-19(22)9-7-13-23(20)35(33,34)28-21(24(32)30-15-4-3-5-16-30)11-8-17-31-18-14-27-25(31)26/h6-7,9-10,12-13,21,28H,3-5,8,11,14-18H2,1-2H3,(H2,26,27)
Stored Murcko scaffold: N1=CN(CC1)CCCC([CH]N2CCCCC2)NSc3cccc4ccccc34

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.225; 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 · 3573