Molecule card · MolClass #18745

224

224: 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: 18745
InChIKey: IXWHJTMAJYJQMO-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1ccc(N)nc1(C)))S(=O)(=O)CC3CCCC3
Standard InChI: InChI=1S/C21H29N5O4S/c1-13-9-17(31(29,30)12-15-5-3-4-6-15)20(23)21(28)26(13)11-19(27)24-10-16-7-8-18(22)25-14(16)2/h7-9,15H,3-6,10-12,23H2,1-2H3,(H2,22,25)(H,24,27)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC(SCC3CCCC3)=C[CH]2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.203; 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 · 224