Molecule card · MolClass #23311

4993

4993: 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: 23311
InChIKey: LXICDNRAGBGHCP-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)C(=O)N(Cc2ccoc2)C3CCC3)OCCCON=C(N)N
Standard InChI: InChI=1S/C21H28N4O4/c1-15-10-17(12-19(11-15)28-7-3-8-29-24-21(22)23)20(26)25(18-4-2-5-18)13-16-6-9-27-14-16/h6,9-12,14,18H,2-5,7-8,13H2,1H3,(H4,22,23,24)
Stored Murcko scaffold: o1ccc(c1)CN([CH]c2ccccc2)C3CCC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.108; 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 · 4993