Molecule card · MolClass #22137

3759

3759: 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: 22137
InChIKey: QBPBMRWURGJSSO-SDWZKWEYSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)NC2CCCCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C23H36N6O3/c1-26-20(14-16-8-3-2-4-9-16)22(32)29-19-12-6-5-11-18(19)21(31)28-17(15-30)10-7-13-27-23(24)25/h2-4,8-9,15,17-20,26H,5-7,10-14H2,1H3,(H,28,31)(H,29,32)(H4,24,25,27)/t17-,18-,19-,20?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC2CCCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.627; 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 · 3759