Molecule card · MolClass #22058

3667

3667: 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: 22058
InChIKey: DLQTUTRBAYRSTR-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(C)c(CCNN2C=CC(C)=C(CC(=O)NCc1ccc(cc1)C(=N)N)C2(=O))c3
Standard InChI: InChI=1S/C26H31N5O2/c1-17-4-5-18(2)22(14-17)10-12-30-31-13-11-19(3)23(26(31)33)15-24(32)29-16-20-6-8-21(9-7-20)25(27)28/h4-9,11,13-14,30H,10,12,15-16H2,1-3H3,(H3,27,28)(H,29,32)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CC2=CC=CN([CH]2)NCCc3ccccc3

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.

3563#21962
3663#22054

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.212; 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 · 3667