Molecule card · MolClass #18727

211

211: 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: 18727
InChIKey: OELZFXTXLBIKDS-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1ccc(N)nc1(C)))S(=O)(=O)NCC3CCC3
Standard InChI: InChI=1S/C20H28N6O4S/c1-12-8-16(31(29,30)24-9-14-4-3-5-14)19(22)20(28)26(12)11-18(27)23-10-15-6-7-17(21)25-13(15)2/h6-8,14,24H,3-5,9-11,22H2,1-2H3,(H2,21,25)(H,23,27)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC(SNCC3CCC3)=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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.027; 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 · 211