Molecule card · MolClass #20129

1655

1655: 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: 20129
InChIKey: KRHCNQAFUSINQB-VBFAWGIDSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccccc2s3
Standard InChI: InChI=1S/C28H37N7O3S/c1-17(2)23(35-25(37)21(31-3)16-18-10-5-4-6-11-18)26(38)33-20(13-9-15-32-28(29)30)24(36)27-34-19-12-7-8-14-22(19)39-27/h4-8,10-12,14,17,20-21,23,31H,9,13,15-16H2,1-3H3,(H,33,38)(H,35,37)(H4,29,30,32)/t20?,21-,23+/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]CN[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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 192.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.706 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.988; 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 · 1655