Molecule card · MolClass #20316

1842

1842: 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: 20316
InChIKey: HJDVGIBRSFYLBP-CVEARBPZSA-N
Canonical SMILES: NC(=N)c3nc(CNC(=O)C2C=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))cs3
Standard InChI: InChI=1S/C21H30N6O4S/c22-18(23)20-26-14(12-32-20)10-25-19(30)16-7-4-8-27(16)21(31)15(24-11-17(28)29)9-13-5-2-1-3-6-13/h4,7,12-13,15-16,24H,1-3,5-6,8-11H2,(H3,22,23)(H,25,30)(H,28,29)/t15-,16+/m1/s1
Stored Murcko scaffold: n1cscc1CN[CH]C2C=CCN2[CH]CCC3CCCCC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.042; 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 · 1842