Molecule card · MolClass #21163

2735

2735: 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: 21163
InChIKey: JBWQROHYBATLJN-QWQZLFKVSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C4CCCN4(C(=O)C(Cc2ccccc2)c3ccccc3)
Standard InChI: InChI=1S/C27H35N3O2/c28-23-15-13-21(14-16-23)19-29-26(31)25-12-7-17-30(25)27(32)24(22-10-5-2-6-11-22)18-20-8-3-1-4-9-20/h1-6,8-11,21,23-25H,7,12-19,28H2,(H,29,31)/t21?,23?,24?,25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC([CH]N2CCCC2[CH]NCC3CCCCC3)c4ccccc4

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.

3375#21779

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.536; 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 · 2735