Molecule card · MolClass #18954

441

441: 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: 18954
InChIKey: VDMOSQMSSHIXRC-UHFFFAOYSA-N
Canonical SMILES: Cn4cncc4(CCNC(=O)CN1CCN(CC1(=O))S(=O)(=O)c3cc2ccc(cc2s3)Cl)
Standard InChI: InChI=1S/C20H22ClN5O4S2/c1-24-13-22-10-16(24)4-5-23-18(27)11-25-6-7-26(12-19(25)28)32(29,30)20-8-14-2-3-15(21)9-17(14)31-20/h2-3,8-10,13H,4-7,11-12H2,1H3,(H,23,27)
Stored Murcko scaffold: n1c[nH]c(c1)CCN[CH]CN2[CH]CN(Sc3sc4ccccc4c3)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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.006 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.53; 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 · 441