Molecule card · MolClass #23213

4889

4889: 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: 23213
InChIKey: KVDQASRECVBUAF-RLOVBGABSA-N
Canonical SMILES: Nc1ncc2CC(CCc2(n1))CNC(=O)C5CCCN5(C(=O)C(N)C(c3ccccc3)c4ccccc4)
Standard InChI: InChI=1S/C29H34N6O2/c30-26(25(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(37)35-15-7-12-24(35)27(36)32-17-19-13-14-23-22(16-19)18-33-29(31)34-23/h1-6,8-11,18-19,24-26H,7,12-17,30H2,(H,32,36)(H2,31,33,34)/t19?,24-,26+/m0/s1
Stored Murcko scaffold: n1cnc2c(c1)CC(CN[CH]C3N([CH]CC(c4ccccc4)c5ccccc5)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.

1562#20038

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.001; 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 · 4889