Molecule card · MolClass #19592

1103

1103: 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: 19592
InChIKey: ZHBBADJATDBPRS-UHFFFAOYSA-N
Canonical SMILES: CCCN(Cc1cccnc1)C(=O)c2cc(C)cc(c2)OCCCON=C(N)N
Standard InChI: InChI=1S/C21H29N5O3/c1-3-8-26(15-17-6-4-7-24-14-17)20(27)18-11-16(2)12-19(13-18)28-9-5-10-29-25-21(22)23/h4,6-7,11-14H,3,5,8-10,15H2,1-2H3,(H4,22,23,25)
Stored Murcko scaffold: n1cccc(c1)C[N][CH]c2ccccc2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.094; 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 · 1103