Molecule card · MolClass #21360

2941

2941: 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: 21360
InChIKey: WRJTZUWGNKJTID-NRSZHQCHSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N4CCCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccccc2s3)
Standard InChI: InChI=1S/C29H37N7O3S/c1-32-22(18-19-10-3-2-4-11-19)28(39)36-17-8-7-14-23(36)26(38)34-21(13-9-16-33-29(30)31)25(37)27-35-20-12-5-6-15-24(20)40-27/h2-6,10-12,15,21-23,32H,7-9,13-14,16-18H2,1H3,(H,34,38)(H4,30,31,33)/t21?,22-,23+/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]CCc4ccccc4)CCCC3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.716 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.916; 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 · 2941