Molecule card · MolClass #22481

4123

4123: 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: 22481
InChIKey: ODQOVPZYTCNITC-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)C4CCCNC4
Standard InChI: InChI=1S/C22H25N5O3S/c1-15-13-20(27(26-15)18-5-4-12-24-14-18)22(28)25-17-10-8-16(9-11-17)19-6-2-3-7-21(19)31(23,29)30/h2-3,6-11,13,18,24H,4-5,12,14H2,1H3,(H,25,28)(H2,23,29,30)
Stored Murcko scaffold: n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)n1C4CNCCC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.318; 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 · 4123