Molecule card · MolClass #20996

2563

2563: 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: 20996
InChIKey: OHGVDFQDPBIRNH-UXHICEINSA-N
Canonical SMILES: NCc3ccccc3(CNC(=O)C2CCCN2(C(=O)C(N)Cc1ccccc1))
Standard InChI: InChI=1S/C22H28N4O2/c23-14-17-9-4-5-10-18(17)15-25-21(27)20-11-6-12-26(20)22(28)19(24)13-16-7-2-1-3-8-16/h1-5,7-10,19-20H,6,11-15,23-24H2,(H,25,27)/t19-,20+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCc3ccccc3)CCC2

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.

1029#19518
1030#19519
1043#19532
1379#19868
2107#20574
2419#20867
2546#20980
2640#21070
3708#22094
3709#22095

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 101.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.332; 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 · 2563