Molecule card · MolClass #21057

2626

2626: 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: 21057
InChIKey: UPAPPWMUBINJHX-IBGZPJMESA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC4CCN(Cc3ccnc(c3)C(=N)N)C4(=O)
Standard InChI: InChI=1S/C22H23N5O4S/c1-31-17-4-2-15-3-5-18(12-16(15)11-17)32(29,30)26-19-7-9-27(22(19)28)13-14-6-8-25-20(10-14)21(23)24/h2-6,8,10-12,19,26H,7,9,13H2,1H3,(H3,23,24)/t19-/m0/s1
Stored Murcko scaffold: n1ccc(cc1)CN2[CH]C(NSc3ccc4ccccc4c3)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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.516 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 · 2626