Molecule card · MolClass #20030

1550

1550: 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: 20030
InChIKey: NDBREZPDKQZQBI-MGURPGMTSA-N
Canonical SMILES: Nc1ncc2CC(CCc2(n1))NC(=O)C5CCCN5(C(=O)C(CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)
Standard InChI: InChI=1S/C29H40N6O4S/c30-29-31-18-22-17-23(13-14-24(22)33-29)32-27(36)26-12-7-15-35(26)28(37)25(16-20-8-3-1-4-9-20)34-40(38,39)19-21-10-5-2-6-11-21/h2,5-6,10-11,18,20,23,25-26,34H,1,3-4,7-9,12-17,19H2,(H,32,36)(H2,30,31,33)/t23?,25-,26+/m1/s1
Stored Murcko scaffold: n1cnc2c(c1)CC(N[CH]C3N([CH]C(NSCc4ccccc4)CC5CCCCC5)CCC3)CC2

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.733 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.102; 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 · 1550