Molecule card · MolClass #20603

2137

2137: 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: 20603
InChIKey: CLSTYGLCOPWTNA-DEOSSOPVSA-N
Canonical SMILES: CN(CC(=O)NC(CCCCN)C(=O)C(=O)NCc1ccccn1)C(=O)c2ccccc2Sc3ccccc3(C#N)
Standard InChI: InChI=1S/C30H32N6O4S/c1-36(30(40)23-12-3-5-15-26(23)41-25-14-4-2-10-21(25)18-32)20-27(37)35-24(13-6-8-16-31)28(38)29(39)34-19-22-11-7-9-17-33-22/h2-5,7,9-12,14-15,17,24H,6,8,13,16,19-20,31H2,1H3,(H,34,39)(H,35,37)/t24-/m0/s1
Stored Murcko scaffold: n1ccccc1CN[CH][CH]CN[CH]C[N][CH]c2ccccc2Sc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.68 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.433; 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 · 2137