Molecule card · MolClass #20176

1702

1702: 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: 20176
InChIKey: AVOZCLSHEAQFBI-KMJPJMMTSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(O)c3nc2ccccc2s3)
Standard InChI: InChI=1S/C28H37N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,24,31,36H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-,24?/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)CCN[CH]C3N([CH]CCc4ccccc4)CCC3

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.

1612#20086
4902#23225

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 187.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.706 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.235; 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 · 1702