Molecule card · MolClass #22875

4533

4533: 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: 22875
InChIKey: JNLNHVAIDUTDDC-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccccn1)C(=O)N3(CC(=O)NCc2ccc(N)nc2(C))
Standard InChI: InChI=1S/C21H25N7O2/c1-14-11-26-20(24-10-8-17-5-3-4-9-23-17)21(30)28(14)13-19(29)25-12-16-6-7-18(22)27-15(16)2/h3-7,9,11H,8,10,12-13H2,1-2H3,(H2,22,27)(H,24,26)(H,25,29)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CN=C([CH]2)NCCc3ncccc3

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.

4531#22873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.369; 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 · 4533