Molecule card · MolClass #22761

4414

4414: 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: 22761
InChIKey: PVTGBPNXHBYAJX-XIJGOZNCSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C4CCC3CCC(O)(Cc2ccccc2)C(=O)N34
Standard InChI: InChI=1S/C24H28N4O3/c25-21(26)18-8-6-17(7-9-18)15-27-22(29)20-11-10-19-12-13-24(31,23(30)28(19)20)14-16-4-2-1-3-5-16/h1-9,19-20,31H,10-15H2,(H3,25,26)(H,27,29)/t19-,20?,24+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N3[CH]C(Cc4ccccc4)CCC3CC2

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.

670#19180
3582#21976
4118#22477
4410#22758

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.546; 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 · 4414